BioLiP

PDB

BioLiP

PDB CCD ID:

A1BBW

Number of entries in BioLiP:

Chemical formula:

C25 H19 N5 O

InChI:

InChI=1S/C25H19N5O/c26-14-17-4-3-6-20-19(17)12-13-23(20)30-25(31)16-8-10-18(11-9-16)29-24-21-5-1-2-7-22(21)27-15-28-24/h1-11,15,23H,12-13H2,(H,30,31)(H,27,28,29)/t23-/m1/s1

InChIKey:

PHHSGPIPVMRBMQ-HSZRJFAPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)C(=O)N[C@@H]4CCc5c4cccc5C#N
OpenEye OEToolkits 2.0.7	c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)C(=O)NC4CCc5c4cccc5C#N
CACTVS 3.385	O=C(N[CH]1CCc2c(cccc12)C#N)c3ccc(Nc4ncnc5ccccc45)cc3
ACDLabs 14.52	N#Cc1cccc2c1CCC2NC(=O)c1ccc(cc1)Nc1ncnc2ccccc21
CACTVS 3.385	O=C(N[C@@H]1CCc2c(cccc12)C#N)c3ccc(Nc4ncnc5ccccc45)cc3

Name:

N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]-4-[(quinazolin-4-yl)amino]benzamide

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).