BioLiP

PDB

BioLiP

PDB CCD ID:

WY1

Number of entries in BioLiP:

Chemical formula:

C14 H14 Cl N3 O2 S

InChI:

InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)

InChIKey:

SZRPDCCEHVWOJX-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	Cc1cccc(c1C)Nc2cc(nc(n2)SCC(=O)O)Cl
CACTVS 3.385	Cc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
ACDLabs 12.01	O=C(O)CSc1nc(cc(Cl)n1)Nc2cccc(c2C)C

Name:

2-({4-CHLORO-6-[(2,3-DIMETHYLPHENYL)AMINO]PYRIMIDIN-2-YL}SULFANYL)ACETIC ACID

ChEMBL:

CHEMBL295416

ZINC:

ZINC000000001963

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).