BioLiP

PDB

BioLiP

PDB CCD ID:

CIQ

Number of entries in BioLiP:

Chemical formula:

C30 H47 N5 O2

InChI:

InChI=1S/C30H47N5O2/c1-22(2)35-17-12-24(13-18-35)31-30-25-20-27(36-3)28(37-19-9-16-34-14-7-8-15-34)21-26(25)32-29(33-30)23-10-5-4-6-11-23/h20-24H,4-19H2,1-3H3,(H,31,32,33)

InChIKey:

QOECJCJVIMVJGX-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.370	COc1cc2c(NC3CCN(CC3)C(C)C)nc(nc2cc1OCCCN4CCCC4)C5CCCCC5
ACDLabs 12.01	O(c5cc2c(nc(nc2NC1CCN(C(C)C)CC1)C3CCCCC3)cc5OCCCN4CCCC4)C
OpenEye OEToolkits 1.7.0	CC(C)N1CCC(CC1)Nc2c3cc(c(cc3nc(n2)C4CCCCC4)OCCCN5CCCC5)OC

Name:

2-cyclohexyl-6-methoxy-N-[1-(1-methylethyl)piperidin-4-yl]-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine

ChEMBL:

CHEMBL1231795

ZINC:

ZINC000058638344

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).