BioLiP

PDB

BioLiP

PDB CCD ID:

A1BLB

Number of entries in BioLiP:

Chemical formula:

C22 H18 Cl2 N4 O4 S

InChI:

InChI=1S/C22H18Cl2N4O4S/c1-33(31,32)16-4-2-3-15(11-16)26-22-25-12-13-9-18(17-6-5-14(23)10-19(17)24)21(30)28(7-8-29)20(13)27-22/h2-6,9-12,29H,7-8H2,1H3,(H,25,26,27)

InChIKey:

JNFJRESDJRZKPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CS(=O)(=O)c1cccc(c1)Nc2ncc3c(n2)N(C(=O)C(=C3)c4ccc(cc4Cl)Cl)CCO
CACTVS 3.385	C[S](=O)(=O)c1cccc(Nc2ncc3C=C(C(=O)N(CCO)c3n2)c4ccc(Cl)cc4Cl)c1
ACDLabs 14.52	CS(=O)(=O)c1cccc(c1)Nc1ncc2C=C(C(=O)N(CCO)c2n1)c1ccc(Cl)cc1Cl

Name:

(6M)-6-(2,4-dichlorophenyl)-8-(2-hydroxyethyl)-2-[3-(methanesulfonyl)anilino]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).