BioLiP

PDB

BioLiP

PDB CCD ID:

19T

Number of entries in BioLiP:

Chemical formula:

C19 H18 Cl N3 O2 S

InChI:

InChI=1S/C19H18ClN3O2S/c1-3-14-11(2)21-19(15-8-9-16(20)26-15)23-18(14)22-13-6-4-12(5-7-13)10-17(24)25/h4-9H,3,10H2,1-2H3,(H,24,25)(H,21,22,23)

InChIKey:

FDVSPBLZPJMXFV-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	CCc1c(C)nc(nc1Nc2ccc(CC(O)=O)cc2)c3sc(Cl)cc3
ACDLabs 12.01	Clc3sc(c2nc(Nc1ccc(cc1)CC(=O)O)c(c(n2)C)CC)cc3
OpenEye OEToolkits 1.7.6	CCc1c(nc(nc1Nc2ccc(cc2)CC(=O)O)c3ccc(s3)Cl)C

Name:

(4-{[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino}phenyl)acetic acid

ChEMBL:

CHEMBL1782306

ZINC:

ZINC000034805518

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).