PDB Chemical Component MY2

Ideal Model

Chemical Description

Name {1-[(3S)-4-(BENZYLOXY)-3-HYDROXY-4-OXOBUTANOYL]HYDRAZINO}ACETIC ACID
Formula C13 H16 N2 O6
Formal charge 0
Molecular weight 296.276 g/mol
Component type NON-POLYMER

Chemical features

Atom count 37
Chiral atom count 1
Chiral atoms C3
Bond count 37
Aromatic bond count 6

Chemical Identifiers

Systematic name (ACDLabs) {1-[(3S)-4-(benzyloxy)-3-hydroxy-4-oxobutanoyl]hydrazino}acetic acid
Systematic name (OpenEye OEToolkits) 2-[amino-[(3S)-3-hydroxy-4-oxo-4-phenylmethoxy-butanoyl]amino]ethanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) NN(CC(O)=O)C(=O)C[C@H](O)C(=O)OCc1ccccc1
SMILES (CACTVS) NN(CC(O)=O)C(=O)C[CH](O)C(=O)OCc1ccccc1
Stereo SMILES (OpenEye) c1ccc(cc1)COC(=O)[C@H](CC(=O)N(CC(=O)O)N)O
InChI descriptor InChI=1/C13H16N2O6/c14-15(7-12(18)19)11(17)6-10(16)13(20)21-8-9-4-2-1-3-5-9/h1-5,10,16H,6-8,14H2,(H,18,19)/t10-/m0/s1/f/h18H
InChIKey descriptor VKMHPJLHWKEYJZ-CPHLJFJKDW

Status Information

Last modified 2008-10-14
Created 2006-05-22
Release status REL
Processing site EBI