BioLiP

PDB

BioLiP

PDB CCD ID:

KXS

Number of entries in BioLiP:

Chemical formula:

C18 H27 N O2

InChI:

InChI=1S/C18H27NO2/c1-12(2)16-10-5-13(3)11-17(16)18(20)19-14-6-8-15(21-4)9-7-14/h6-9,12-13,16-17H,5,10-11H2,1-4H3,(H,19,20)/t13-,16+,17-/m1/s1

InChIKey:

HNSGVPAAXJJOPQ-XOKHGSTOSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(NC(=O)[CH]2C[CH](C)CC[CH]2C(C)C)cc1
ACDLabs 12.01	c1c(ccc(c1)OC)NC(C2C(CCC(C)C2)C(C)C)=O
CACTVS 3.385	COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1
OpenEye OEToolkits 2.0.7	C[C@@H]1CC[C@H]([C@@H](C1)C(=O)Nc2ccc(cc2)OC)C(C)C
OpenEye OEToolkits 2.0.7	CC1CCC(C(C1)C(=O)Nc2ccc(cc2)OC)C(C)C

Name:

(1R,2S,5R)-N-(4-methoxyphenyl)-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide

ChEMBL:

CHEMBL2441929

ZINC:

ZINC000034499085

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).