PDB Chemical Component HYI

Ideal Model

Chemical Description

Name (2S)-2-AMINO-4-[(2R,3R)-2,3-DIHYDROXY-3-N-HYDROXYCARBAMOYL-PROPYLMERCAPTO]BUTYRIC ACID
Formula C8 H16 N2 O6 S
Formal charge 0
Molecular weight 268.287 g/mol
Component type NON-POLYMER
Nonstandard Parent Id MET

Chemical features

Atom count 33
Chiral atom count 3
Chiral atoms CA C4 C3
Bond count 32
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) S-[(2R,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl]-L-homocysteine
Systematic name (OpenEye OEToolkits) (2S)-2-amino-4-[(2R,3R)-2,3-dihydroxy-4-(hydroxyamino)-4-oxo-butyl]sulfanyl-butanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(O)=O
SMILES (CACTVS) N[CH](CCSC[CH](O)[CH](O)C(=O)NO)C(O)=O
Stereo SMILES (OpenEye) C(CSC[C@@H]([C@H](C(=O)NO)O)O)[C@@H](C(=O)O)N
InChI descriptor InChI=1/C8H16N2O6S/c9-4(8(14)15)1-2-17-3-5(11)6(12)7(13)10-16/h4-6,11-12,16H,1-3,9H2,(H,10,13)(H,14,15)/t4-,5-,6+/m0/s1/f/h10,14H
InChIKey descriptor PWFBZASPUNGGAM-HQTYZVTJDQ

Status Information

Last modified 2008-10-14
Created 2006-01-20
Release status REL
Model PDB code 2FQO
Processing site RCSB