BioLiP

PDB

BioLiP

PDB CCD ID:

G5U

Number of entries in BioLiP:

Chemical formula:

C27 H42 N6 O3

InChI:

InChI=1S/C27H42N6O3/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/h17-20H,5-16H2,1-4H3,(H2,28,29,30,31,34)

InChIKey:

GCPRIPZOIVSIDT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	CC(C)N1CCC(Nc2nc(NC(=O)CC)nc3cc(OCCCN4CCCC4)c(OC)cc32)CC1
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1nc2cc(c(cc2c(n1)NC3CCN(CC3)C(C)C)OC)OCCCN4CCCC4
CACTVS 3.385	CCC(=O)Nc1nc(NC2CCN(CC2)C(C)C)c3cc(OC)c(OCCCN4CCCC4)cc3n1

Name:

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

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).