BioLiP

PDB

BioLiP

PDB CCD ID:

XRC

Number of entries in BioLiP:

Chemical formula:

C22 H18 Cl2 F N3 O

InChI:

InChI=1S/C22H18Cl2FN3O/c23-18-6-3-15(9-19(18)24)11-22(29)28-8-7-20-17(12-28)21(27-13-26-20)10-14-1-4-16(25)5-2-14/h1-6,9,13H,7-8,10-12H2

InChIKey:

IYTLJVIRDMPAQI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1Cc2c3c(ncn2)CCN(C3)C(=O)Cc4ccc(c(c4)Cl)Cl)F
CACTVS 3.385	Fc1ccc(Cc2ncnc3CCN(Cc23)C(=O)Cc4ccc(Cl)c(Cl)c4)cc1
ACDLabs 12.01	Clc1ccc(cc1Cl)CC(=O)N1CCc2ncnc(Cc3ccc(F)cc3)c2C1

Name:

2-(3,4-dichlorophenyl)-1-{4-[(4-fluorophenyl)methyl]-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl}ethan-1-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).