BioLiP

PDB

BioLiP

PDB CCD ID:

90P

Number of entries in BioLiP:

Chemical formula:

C24 H37 N5 O2

InChI:

InChI=1S/C24H37N5O2/c1-5-29-13-11-17(12-14-29)25-23-19-15-21(30-3)22(31-4)16-20(19)26-24(27-23)28(2)18-9-7-6-8-10-18/h15-18H,5-14H2,1-4H3,(H,25,26,27)

InChIKey:

ROYAWJTXZUOQDE-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN1CCC(CC1)Nc2nc(nc3cc(OC)c(OC)cc23)N(C)C4CCCCC4
ACDLabs 12.01	c3(nc(NC1CCN(CC)CC1)c2cc(OC)c(cc2n3)OC)N(C)C4CCCCC4
OpenEye OEToolkits 2.0.6	CCN1CCC(CC1)Nc2c3cc(c(cc3nc(n2)N(C)C4CCCCC4)OC)OC

Name:

N~2~-cyclohexyl-N~4~-(1-ethylpiperidin-4-yl)-6,7-dimethoxy-N~2~-methylquinazoline-2,4-diamine

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).