BioLiP

PDB

BioLiP

PDB CCD ID:

A1A1R

Number of entries in BioLiP:

Chemical formula:

C25 H25 Cl2 N7 O

InChI:

InChI=1S/C25H25Cl2N7O/c1-31-8-6-16(7-9-31)34-13-15(11-29-34)21-10-17-22-18(12-28-24(17)30-21)25(35)33(14-32(22)2)23-19(26)4-3-5-20(23)27/h3-5,10-13,16H,6-9,14H2,1-2H3,(H,28,30)

InChIKey:

VJOVQNRPBNUNAA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCC(CC1)n2cc(cn2)c3[nH]c4ncc5C(=O)N(CN(C)c5c4c3)c6c(Cl)cccc6Cl
ACDLabs 12.01	Clc1cccc(Cl)c1N1CN(C)c2c3cc([NH]c3ncc2C1=O)c1cn(nc1)C1CCN(C)CC1
OpenEye OEToolkits 2.0.7	CN1CCC(CC1)n2cc(cn2)c3cc4c5c(cnc4[nH]3)C(=O)N(CN5C)c6c(cccc6Cl)Cl

Name:

(8P)-3-(2,6-dichlorophenyl)-1-methyl-8-[1-(1-methylpiperidin-4-yl)-1H-pyrazol-4-yl]-1,2,3,7-tetrahydro-4H-pyrrolo[3',2':5,6]pyrido[4,3-d]pyrimidin-4-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).