BioLiP

PDB

BioLiP

PDB CCD ID:

A1A1H

Number of entries in BioLiP:

Chemical formula:

C21 H23 Cl N4 O3 S

InChI:

InChI=1S/C21H23ClN4O3S/c1-3-30(28,29)16-8-9-18(13(2)10-16)24-21-23-12-14-11-17(22)20(27)26(19(14)25-21)15-6-4-5-7-15/h8-12,15H,3-7H2,1-2H3,(H,23,24,25)

InChIKey:

KTADOXGSNAXMOO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[S](=O)(=O)c1ccc(Nc2ncc3C=C(Cl)C(=O)N(C4CCCC4)c3n2)c(C)c1
ACDLabs 12.01	CCS(=O)(=O)c1ccc(Nc2ncc3C=C(Cl)C(=O)N(c3n2)C2CCCC2)c(C)c1
OpenEye OEToolkits 2.0.7	CCS(=O)(=O)c1ccc(c(c1)C)Nc2ncc3c(n2)N(C(=O)C(=C3)Cl)C4CCCC4

Name:

6-chloro-8-cyclopentyl-2-[4-(ethanesulfonyl)-2-methylanilino]pyrido[2,3-d]pyrimidin-7(8H)-one

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).