BioLiP

PDB

BioLiP

PDB CCD ID:

4FN

Number of entries in BioLiP:

Chemical formula:

C26 H31 N3 O3

InChI:

InChI=1S/C26H31N3O3/c1-25(2,3)19-10-7-9-18(15-19)23(30)27-17-26(13-5-4-6-14-26)28-24(31)20-11-8-12-22-21(20)16-32-29-22/h7-12,15-16H,4-6,13-14,17H2,1-3H3,(H,27,30)(H,28,31)

InChIKey:

HBQXFVMSOMIMBK-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.9.2	CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc4c3con4
CACTVS 3.385	CC(C)(C)c1cccc(c1)C(=O)NCC2(CCCCC2)NC(=O)c3cccc4nocc34
ACDLabs 12.01	N(C1(CCCCC1)CNC(c2cccc(c2)C(C)(C)C)=O)C(c4cccc3c4con3)=O

Name:

N-(1-{[(3-tert-butylbenzoyl)amino]methyl}cyclohexyl)-2,1-benzoxazole-4-carboxamide

ZINC:

ZINC000584904890

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).