BioLiP

PDB

BioLiP

PDB CCD ID:

A1A04

Number of entries in BioLiP:

Chemical formula:

C24 H23 F N6

InChI:

InChI=1S/C24H23FN6/c1-30-8-10-31(11-9-30)22-5-3-18(13-20(22)25)24-19-12-16(2-4-21(19)28-15-29-24)17-6-7-27-23(26)14-17/h2-7,12-15H,8-11H2,1H3,(H2,26,27)

InChIKey:

IRBNSGDBRRBWDJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc(cc2F)c3ncnc4ccc(cc34)c5ccnc(N)c5
ACDLabs 12.01	CN1CCN(CC1)c1ccc(cc1F)c1ncnc2ccc(cc21)c1ccnc(N)c1
OpenEye OEToolkits 2.0.7	CN1CCN(CC1)c2ccc(cc2F)c3c4cc(ccc4ncn3)c5ccnc(c5)N

Name:

(4P)-4-{(4M)-4-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]quinazolin-6-yl}pyridin-2-amine

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).