BioLiP

PDB

BioLiP

PDB CCD ID:

JJK

Number of entries in BioLiP:

Chemical formula:

C9 H12 N2 O3 S

InChI:

InChI=1S/C9H12N2O3S/c10-7(8(12)13)5-15-9(14)6-2-1-3-11-4-6/h1-4,7,9,14H,5,10H2,(H,12,13)/t7-,9-/m0/s1

InChIKey:

QHZWFSKZAVJVMS-CBAPKCEASA-N

SMILES:

Software	SMILES
CACTVS 3.370	N[CH](CS[CH](O)c1cccnc1)C(O)=O
OpenEye OEToolkits 1.7.0	c1cc(cnc1)C(O)SCC(C(=O)O)N
OpenEye OEToolkits 1.7.0	c1cc(cnc1)[C@@H](O)SC[C@@H](C(=O)O)N
CACTVS 3.370	N[C@@H](CS[C@H](O)c1cccnc1)C(O)=O
ACDLabs 12.01	O=C(O)C(N)CSC(O)c1cccnc1

Name:

S-[(S)-hydroxy(pyridin-3-yl)methyl]-L-cysteine

ZINC:

ZINC000058650371

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).