BioLiP

PDB

BioLiP

PDB CCD ID:

8ON

Number of entries in BioLiP:

Chemical formula:

C28 H30 N6 O

InChI:

InChI=1S/C28H30N6O/c1-20(35)33-15-17-34(18-16-33)24-10-7-22(8-11-24)27-31-26-19-23(29)9-12-25(26)28(32-27)30-14-13-21-5-3-2-4-6-21/h2-12,19H,13-18,29H2,1H3,(H,30,31,32)

InChIKey:

HBDWVNSTTLOPNN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc4cc(ccc4c(n3)NCCc5ccccc5)N
CACTVS 3.385	CC(=O)N1CCN(CC1)c2ccc(cc2)c3nc(NCCc4ccccc4)c5ccc(N)cc5n3

Name:

1-[4-[4-[7-azanyl-4-(2-phenylethylamino)quinazolin-2-yl]phenyl]piperazin-1-yl]ethanone

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).