L-homocysteine   Click here for help

GtoPdb Ligand ID: 5198

Synonyms: homocysteine
PDB Ligand
Compound class: Metabolite
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 102.12
Molecular weight 135.04
XLogP -2.22
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(C(=O)O)CCS
Isomeric SMILES N[C@H](C(=O)O)CCS
InChI InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
InChI Key FFFHZYDWPBMWHY-VKHMYHEASA-N
Classification Click here for help
Compound class Metabolite
IUPAC Name Click here for help
(2S)-2-amino-4-sulfanylbutanoic acid
Synonyms Click here for help
homocysteine
Database Links Click here for help
CAS Registry No. 6027-13-0
ChEBI CHEBI:17588
ChEMBL Ligand CHEMBL469662
GtoPdb PubChem SID 178101886
PubChem CID 91552
RCSB PDB Ligand HCS
Search Google for chemical match using the InChIKey FFFHZYDWPBMWHY-VKHMYHEASA-N
Search Google for chemicals with the same backbone FFFHZYDWPBMWHY
UniChem Compound Search for chemical match using the InChIKey FFFHZYDWPBMWHY-VKHMYHEASA-N
UniChem Connectivity Search for chemical match using the InChIKey FFFHZYDWPBMWHY-VKHMYHEASA-N
Wikipedia Homocysteine