BioLiP

PDB

BioLiP

PDB CCD ID:

5YV

Number of entries in BioLiP:

Chemical formula:

C21 H26 N2 O2

InChI:

InChI=1S/C21H26N2O2/c1-15(19-4-3-5-20(14-19)25-2)23-21(24)18-8-6-16(7-9-18)17-10-12-22-13-11-17/h3-5,10-16,18H,6-9H2,1-2H3,(H,23,24)/t15-,16-,18-/m1/s1

InChIKey:

IQNOBOSIDWEVKC-JFIYKMOQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cccc(c1)[CH](C)NC(=O)[CH]2CC[CH](CC2)c3ccncc3
OpenEye OEToolkits 2.0.7	CC(c1cccc(c1)OC)NC(=O)C2CCC(CC2)c3ccncc3
OpenEye OEToolkits 2.0.7	C[C@H](c1cccc(c1)OC)NC(=O)C2CCC(CC2)c3ccncc3
CACTVS 3.385	COc1cccc(c1)[C@@H](C)NC(=O)[C@H]2CC[C@@H](CC2)c3ccncc3

Name:

~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]-4-pyridin-4-yl-cyclohexane-1-carboxamide

ChEMBL:

CHEMBL5184099

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).