BioLiP

PDB

BioLiP

PDB CCD ID:

G4R

Number of entries in BioLiP:

Chemical formula:

C27 H40 N6 O3

InChI:

InChI=1S/C27H40N6O3/c1-5-25(34)30-27-29-22-18-24(36-16-8-13-32-11-6-7-12-32)23(35-4)17-21(22)26(31-27)28-20-9-14-33(15-10-20)19(2)3/h5,17-20H,1,6-16H2,2-4H3,(H2,28,29,30,31,34)

InChIKey:

JBMUWBUCVSKHLE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2c(NC3CCN(CC3)C(C)C)nc(NC(=O)C=C)nc2cc1OCCCN4CCCC4
ACDLabs 12.01	CC(C)N1CCC(Nc2nc(NC(=O)C=C)nc3cc(OCCCN4CCCC4)c(OC)cc32)CC1
OpenEye OEToolkits 2.0.7	CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)NC(=O)C=C)OCCCN4CCCC4)OC

Name:

N-(6-methoxy-4-{[1-(propan-2-yl)piperidin-4-yl]amino}-7-[3-(pyrrolidin-1-yl)propoxy]quinazolin-2-yl)prop-2-enamide

ChEMBL:

CHEMBL5191615

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).