BioLiP

PDB

BioLiP

PDB CCD ID:

XRL

Number of entries in BioLiP:

Chemical formula:

C25 H21 N7 O

InChI:

InChI=1S/C25H21N7O/c1-16-12-19(4-3-10-26)13-17(2)23(16)32-11-9-22(33)30-21-15-28-25(31-24(21)32)29-20-7-5-18(14-27)6-8-20/h3-8,12-13,15H,9,11H2,1-2H3,(H,30,33)(H,28,29,31)/b4-3+

InChIKey:

CXONFCILERVPJH-ONEGZZNKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N#Cc1ccc(cc1)Nc1nc2c(NC(=O)CCN2c2c(C)cc(\C=C\C#N)cc2C)cn1
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1N2CCC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N)C)/C=C/C#N
CACTVS 3.385	Cc1cc(C=CC#N)cc(C)c1N2CCC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
CACTVS 3.385	Cc1cc(/C=C/C#N)cc(C)c1N2CCC(=O)Nc3cnc(Nc4ccc(cc4)C#N)nc23
OpenEye OEToolkits 2.0.7	Cc1cc(cc(c1N2CCC(=O)Nc3c2nc(nc3)Nc4ccc(cc4)C#N)C)C=CC#N

Name:

4-[(9-{4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]benzonitrile

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).