HCS

2-AMINO-4-MERCAPTO-BUTYRIC ACID

Created:	2001-08-14
Last modified:	2024-09-27

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27 entries where HCS is found as a standalone ligand4 entries where HCS is covalently linked to polymer or other heterogen groups 9 entries where HCS is found in a polymer sequence

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Chemical Details
Formal Charge	0
Atom Count	17
Chiral Atom Count	1
Bond Count	16
Aromatic Bond Count	0

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Chemical Component Summary
Name	2-AMINO-4-MERCAPTO-BUTYRIC ACID
Synonyms	L-Homocysteine
Systematic Name (OpenEye OEToolkits)	(2S)-2-amino-4-sulfanyl-butanoic acid
Formula	C₄ H₉ N O₂ S
Molecular Weight	135.185
Type	L-PEPTIDE LINKING

Chemical Descriptors
Type	Program	Version	Descriptor
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
InChI	InChI	1.03	InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
InChIKey	InChI	1.03	FFFHZYDWPBMWHY-VKHMYHEASA-N

Drug Info: DrugBank

DrugBank ID	DB04422
Name	Homocysteine
Groups	experimental
Description	Homocysteine is a thiol-containing amino acid formed by a demethylation of methionine.
Synonyms	Homocysteine L-Homocysteine L-2-amino-4-mercaptobutyric acid
Categories	Amino Acids Amino Acids, Peptides, and Proteins Amino Acids, Sulfur Sulfur Compounds
CAS number	6027-13-0

Drug Targets

Name	Target Sequence	Pharmacological Action
S-ribosylhomocysteine lyase	MPSVESFELDHNAVVAPYVRHCGVHKVGTDGVVNKFDIRFCQPNKQAMKP...	unknown
5-methyltetrahydropteroyltriglutamate--homocysteine methyltransferase	MKAYAFGFPKIGEKREFKKALEDFWKGKITEEQFEEEMNKLRMYMVENYR...	unknown
5-methyltetrahydrofolate S-homocysteine methyltransferase	MRNRREVSKLLSERVLLLDGAYGTEFMKYGYDDLPEELNIKAPDVVLKVH...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682

Related Resource References

Resource Name	Reference
PubChem	6971015, 91552
ChEMBL	CHEMBL469662
ChEBI	CHEBI:58199, CHEBI:17588
CCDC/CSD	YOJXOM, YOJXOM01, YOJXOM03, YOJXOM02, YOJXOM04, YOJXOM05, YOJXOM06, YOJXOM07, YOJXOM08, YOJXOM09, YOJXOM10
COD	1516810, 1516809, 1516807, 1516808, 1516806, 1516805, 1516803, 1516804, 1516802, 1516801, 1516800