BioLiP

PDB

BioLiP

PDB CCD ID:

AA0

Number of entries in BioLiP:

Chemical formula:

C30 H33 N7 O3

InChI:

InChI=1S/C30H33N7O3/c1-21-3-4-23(33-29(38)22-7-8-31-28(17-22)36-13-15-40-16-14-36)18-27(21)37-20-32-26-6-5-24(19-25(26)30(37)39)35-11-9-34(2)10-12-35/h3-8,17-20H,9-16H2,1-2H3,(H,33,38)

InChIKey:

BLSPWFIREKMTOA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN1CCN(CC1)c2ccc3N=CN(C(=O)c3c2)c4cc(NC(=O)c5ccnc(c5)N6CCOCC6)ccc4C
ACDLabs 12.01	O=C2c6cc(N1CCN(C)CC1)ccc6N=CN2c3c(ccc(c3)NC(=O)c4cc(ncc4)N5CCOCC5)C
OpenEye OEToolkits 1.9.2	Cc1ccc(cc1N2C=Nc3ccc(cc3C2=O)N4CCN(CC4)C)NC(=O)c5ccnc(c5)N6CCOCC6

Name:

N-[4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxidanylidene-quinazolin-3-yl]phenyl]-2-morpholin-4-yl-pyridine-4-carboxamide

ChEMBL:

CHEMBL2031219

ZINC:

ZINC000084669763

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).