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BioLiP

PDB CCD ID: NO6
Number of entries in BioLiP: 6
Chemical formula: C9 H12 N2 O2 S
InChI: InChI=1S/C9H12N2O2S/c10-8(9(12)13)6-14-5-7-3-1-2-4-11-7/h1-4,8H,5-6,10H2,(H,12,13)/t8-/m0/s1
InChIKey: LHCQVBLTAYDREK-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccnc(c1)CSCC(C(=O)O)N
OpenEye OEToolkits 2.0.7c1ccnc(c1)CSC[C@@H](C(=O)O)N
CACTVS 3.385N[CH](CSCc1ccccn1)C(O)=O
CACTVS 3.385N[C@@H](CSCc1ccccn1)C(O)=O
ACDLabs 12.01O=C(O)C(N)CSCc1ccccn1
Name:S-[(pyridin-2-yl)methyl]-L-cysteine
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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