BioLiP

PDB

BioLiP

PDB CCD ID:

NO6

Number of entries in BioLiP:

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:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CSCC(C(=O)O)N
OpenEye OEToolkits 2.0.7	c1ccnc(c1)CSC[C@@H](C(=O)O)N
CACTVS 3.385	N[CH](CSCc1ccccn1)C(O)=O
CACTVS 3.385	N[C@@H](CSCc1ccccn1)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CSCc1ccccn1

Name:

S-[(pyridin-2-yl)methyl]-L-cysteine

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).