BioLiP

PDB

BioLiP

PDB CCD ID:

ROV

Number of entries in BioLiP:

Chemical formula:

C27 H39 N3 O

InChI:

InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)

InChIKey:

PKKNCEXEVUFFFI-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1cccc(c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C)C(C)C
ACDLabs 12.01	C(C)(C)c1c(c(C(C)C)ccc1)NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C
CACTVS 3.385	CC(C)c1cccc(C(C)C)c1NC(=O)NCC2(CCCC2)c3ccc(cc3)N(C)C

Name:

nevanimibe;
N-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)-N'-[2,6-di(propan-2-yl)phenyl]urea

ChEMBL:

CHEMBL46423

DrugBank:

DB16254

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).