Chemical Components in the PDB

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HCS : Summary

Code

HCS

One-letter code

X

Molecule name

2-AMINO-4-MERCAPTO-BUTYRIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 L-homocysteine
OpenEye OEToolkits 1.5.0 (2S)-2-amino-4-sulfanyl-butanoic acid

Formula

C4 H9 N O2 S

Formal charge

0

Molecular weight

135.185 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(N)CCS
SMILES CACTVS 3.341 N[CH](CCS)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CS)C(C(=O)O)N
Canonical SMILES CACTVS 3.341 N[C@@H](CCS)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CS)[C@@H](C(=O)O)N

IUPAC InChI

InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1

IUPAC InChI key

FFFHZYDWPBMWHY-VKHMYHEASA-N

Is part of

WT4 , HCV
HCS

wwPDB Information

Atom count

17 (8 without Hydrogen)

Polymer type

Bound ligand

Type description

L-PEPTIDE LINKING

Type code

ATOMP

Is modified

Yes

Standard parent

UNK

Defined at

2001-08-14

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned