(4S)-4-Amino-5-hydroxypentanoicacid | C5H11NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EIYE
FormulaC5H11NO3
IUPAC InChI Key
JPYGFLFUDLRNKX-BYPYZUCNSA-N
IUPAC InChI
InChI=1S/C5H11NO3/c6-4(3-7)1-2-5(8)9/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
IUPAC Name
(4S)-4-amino-5-hydroxypentanoic acid
Common Name(4S)-4-Amino-5-hydroxypentanoicacid
Canonical SMILES (Daylight)
OC[C@H](CCC(=O)O)N
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID33177
ChemSpider ID7826857
PDB hetId GAU
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time11:28:17 (hh:mm:ss)

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