BioLiP

PDB

BioLiP

PDB CCD ID:

6YT

Number of entries in BioLiP:

Chemical formula:

C15 H15 N3 O4 S

InChI:

InChI=1S/C15H15N3O4S/c19-12-5-3-7-17-13(12)14(20)18-11(15(21)22)9-23-8-10-4-1-2-6-16-10/h1-7,11,19H,8-9H2,(H,18,20)(H,21,22)/t11-/m0/s1

InChIKey:

KMBXCWNZAPWGKZ-NSHDSACASA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC(=O)[CH](CSCc1ccccn1)NC(=O)c2ncccc2O
CACTVS 3.385	OC(=O)[C@H](CSCc1ccccn1)NC(=O)c2ncccc2O
ACDLabs 12.01	O=C(c1ncccc1O)NC(C(=O)O)CSCc2ncccc2
OpenEye OEToolkits 1.9.2	c1ccnc(c1)CSC[C@@H](C(=O)O)NC(=O)c2c(cccn2)O
OpenEye OEToolkits 1.9.2	c1ccnc(c1)CSCC(C(=O)O)NC(=O)c2c(cccn2)O

Name:

N-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cysteine

ZINC:

ZINC000098208557

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).