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BioLiP

PDB CCD ID: BCS
Number of entries in BioLiP: 3
Chemical formula: C10 H13 N O2 S
InChI: InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
InChIKey: GHBAYRBVXCRIHT-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH](CSCc1ccccc1)C(O)=O
CACTVS 3.341N[C@@H](CSCc1ccccc1)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CSCC(C(=O)O)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)CSC[C@@H](C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CSCc1ccccc1
Name:BENZYLCYSTEINE
ChEMBL: CHEMBL63130
DrugBank: DB04531
ZINC: ZINC000000404298
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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