C163H262N38O54S2 | MD Topology | NMR | X-Ray

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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.

Angles
Dihedrals

Data

Current Processing StateTemplate
Total Processing TimeNA (hh:mm:ss)

Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LWZH
FormulaC163H262N38O54S2
IUPAC InChI Key
FIXFAOUZEAQRJG-RKQAELGGSA-N
IUPAC InChI
InChI=1S/C163H265N38O54S2/c1-10-107(181-125(202)56-48-99(164)153(229)230)137(213)173-66-29-21-40-117(144(220)180-73-76-248-78-80-250-82-84-251-83-81-249-79-77-247-75-65-133(210)189-116(136(172)212)39-28-36-74-200-92-96(198-199-200)47-64-134(211)252-85-87-256-257-88-86-253-162(246)255-163(18-9)98-90-124-135-95(89-94-37-19-20-38-115(94)190-135)91-201(124)152(228)97(98)93-254-161(163)245)191-146(222)119(42-23-31-68-175-139(215)109(12-3)183-127(204)58-50-101(166)155(233)234)193-148(224)121(44-25-33-70-177-141(217)111(14-5)185-129(206)60-52-103(168)157(237)238)195-150(226)123(46-27-35-72-179-143(219)113(16-7)187-131(208)62-54-105(170)159(241)242)197-151(227)122(45-26-34-71-178-142(218)112(15-6)186-130(207)61-53-104(169)158(239)240)196-149(225)120(43-24-32-69-176-140(216)110(13-4)184-128(205)59-51-102(167)156(235)236)194-147(223)118(192-145(221)114(17-8)188-132(209)63-55-106(171)160(243)244)41-22-30-67-174-138(214)108(11-2)182-126(203)57-49-100(165)154(231)232/h19-20,37,89-90,99-114,116-123,199H,10-18,21-36,38-88,91-93,164-171H2,1-9H3,(H2,172,212)(H,173,213)(H,174,214)(H,175,215)(H,176,216)(H,177,217)(H,178,218)(H,179,219)(H,180,220)(H,181,202)(H,182,203)(H,183,204)(H,184,205)(H,185,206)(H,186,207)(H,187,208)(H,188,209)(H,189,210)(H,191,222)(H,192,221)(H,193,224)(H,194,223)(H,195,226)(H,196,225)(H,197,227)(H,229,230)(H,231,232)(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)/t99-,100-,101-,102-,103-,104-,105-,106-,107+,108+,109+,110+,111+,112+,113+,114+,116+,117+,118+,119+,120+,121+,122+,123+,163+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@@H](C(=O)NCCCC[C@@H](C(=O)NCCOCCOCCOCCOCCOCCC(=O)N[C@H](C(=O)N)CCCCN1NN=C(C1)CCC(=O)OCCSSCCOC(=O)O[C@]1(CC)C(=O)OCc2c1cc1C3=[N]=C4CC=CC=C4C=C3Cn1c2=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CC)CCCCNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CC)CCCCNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CC)CCCCNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CC)CCCCNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CC)CCCCNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CC)CCCCNC(=O)[C@@H](NC(=O)CC[C@H](C(=O)O)N)CC)NC(=O)CC[C@H](C(=O)O)N
Number of atoms519
Net Charge0
Forcefieldmultiple
Molecule ID1769387
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