NADPH | C21H30N7O17P3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)D1OM
FormulaC21H30N7O17P3
IUPAC InChI Key
WOCRWVQORMAETH-NNYOXOHSSA-N
IUPAC InChI
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6,22H2,(H2,23,32)(H,36,37)(H,38,39)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
IUPAC Name
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
Common NameNADPH
Canonical SMILES (Daylight)
O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)CO[P@](=O)(O[P@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)O)O
Number of atoms78
Net Charge0
Forcefieldmultiple
Molecule ID568811
ChemSpider ID5673
PDB hetId NDP
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:06:12 (hh:mm:ss)

Other conformers for this molecule (1-42 of 42)

Compare All Topologies (43)RMSD Matrix (43)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
460541 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460799 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460840 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460842 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460845 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460895 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
461236 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
518052 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
7549 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
536885 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
31177 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
543965 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
33405 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
547875 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
34047 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
551814 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
304149 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
568810 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
351104 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460245 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460355 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460792 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460839 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460841 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460844 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460846 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460898 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
461247 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
536883 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
19796 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
536886 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
33396 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
547874 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
33988 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
551791 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
35169 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
568363 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
338686 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
593815 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
459658 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460246 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
460381 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB N/A Compare with
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Similar compounds (1-100 of 205)

Molid  Formula  Iupac  Atoms  Charge  Curation 
460799 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
246429 C21H29N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 77 1 ATB
461236 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
461452 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
360934 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
517151 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
19796 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
568363 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
34094 C21H29N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 77 1 ATB
593815 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
516751 C21H26N7O17P3 - 74 -4 ATB
460541 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
461409 C21H28N7O17P3 - 76 -4 ATB
551791 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
7583 C21H30N7O17P3 - 78 0 ATB
328111 C21H28N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 76 0 ATB
33988 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
581720 C21H29N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 77 1 ATB
420066 C21H26N7O17P3 - 74 -4 ATB
547874 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
459843 C21H29N7O17P3 - 77 -1 ATB
460845 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
6524 C21H29N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 77 1 ATB
581631 C21H29N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 77 1 ATB
416043 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
460381 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
33405 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
460842 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
306815 C21H26N7O17P3 - 74 -4 ATB
572499 C21H29N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 77 1 ATB
31177 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
340266 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
460840 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
304149 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
536885 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
460246 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
459658 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
278949 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
534213 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
567914 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
338281 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
460792 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
460898 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
337873 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
351104 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
460895 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
518052 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
459386 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
27585 C21H29N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 77 1 ATB
332434 C21H28N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 76 0 ATB
568810 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
35169 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
516934 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
551814 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
16921 C21H26N7O17P3 - 74 -4 ATB
34047 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
547875 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
460846 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
7549 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
461399 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
33444 C21H29N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 77 1 ATB
581702 C21H29N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 77 1 ATB
460860 C21H28N7O17P3 - 76 0 ATB
459842 C21H29N7O17P3 - 77 1 ATB
460844 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
307188 C21H26N7O17P3 - 74 -4 ATB
461360 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
543965 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
572501 C21H29N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 77 1 ATB
460355 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
33396 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
460841 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
536886 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
571610 C21H29N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 77 1 ATB
371412 C21H25N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 73 -3 ATB
340260 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
460839 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
302682 C21H25N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 73 -3 ATB
461247 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
536883 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
461493 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 ATB
460245 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
338686 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 ATB
459656 C21H27N7O17P3 - 75 0 Error
360795 C21H25N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 73 0 Error
567946 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 -1 Error
534171 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 0 Error
567392 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 0 Error
460161 C21H28N7O17P3 - 76 0 Error
29067 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 0 Error
338203 C21H26N7O17P3 - 74 1 Error
570561 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 0 Error
460562 C21H29N7O17P3 - 77 0 Error
35253 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 Error
351186 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 1 Error
460897 C21H30N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 78 0 Error
520346 C21H26N7O17P3 - 74 1 Error
459421 C21H25N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 73 -3 Error
461415 C21H26N7O17P3 [(2R,3R,4R,5R)-5-(6- ... 74 -4 Error
566442 C21H28N7O17P3 - 76 0 Error
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