BioLiP

PDB

BioLiP

PDB CCD ID:

HQP

Number of entries in BioLiP:

Chemical formula:

C21 H17 N7

InChI:

InChI=1S/C21H17N7/c22-12-13-5-9-15(10-6-13)23-21-24-17-4-2-1-3-16(17)20(26-21)25-19-11-18(27-28-19)14-7-8-14/h1-6,9-11,13-14H,7-8H2,(H2,24,25,26,27,28)/b23-15-

InChIKey:

SEECYRBHJSWALR-HAHDFKILSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)c(nc(n2)N=C3C=CC(C=C3)C#N)Nc4cc([nH]n4)C5CC5
ACDLabs 10.04	N#CC5C=C/C(=N/c2nc1c(cccc1)c(n2)Nc3nnc(c3)C4CC4)C=C5
CACTVS 3.341	N#CC1C=CC(C=C1)=Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2

Name:

4-({4-[(5-CYCLOPROPYL-1H-PYRAZOL-3-YL)AMINO]QUINAZOLIN-2-YL}IMINO)CYCLOHEXA-2,5-DIENE-1-CARBONITRILE

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).