BioLiP

PDB

BioLiP

PDB CCD ID:

P3O

Number of entries in BioLiP:

Chemical formula:

C23 H21 Cl N4 O2

InChI:

InChI=1S/C23H21ClN4O2/c1-26-21-9-10-27(13-18-4-2-3-17(11-18)12-25)15-20(21)22(29)28(23(26)30)14-16-5-7-19(24)8-6-16/h2-8,11H,9-10,13-15H2,1H3

InChIKey:

OUHFVWVTONSREN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc1ccc(cc1)CN1C(=O)C=2CN(CCC=2N(C)C1=O)Cc1cccc(C#N)c1
OpenEye OEToolkits 2.0.7	CN1C2=C(CN(CC2)Cc3cccc(c3)C#N)C(=O)N(C1=O)Cc4ccc(cc4)Cl
CACTVS 3.385	CN1C(=O)N(Cc2ccc(Cl)cc2)C(=O)C3=C1CCN(Cc4cccc(c4)C#N)C3

Name:

3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile

ChEMBL:

CHEMBL5275131

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).