BioLiP

PDB

BioLiP

PDB CCD ID:

MQ3

Number of entries in BioLiP:

Chemical formula:

C15 H22 N2 O

InChI:

InChI=1S/C15H22N2O/c1-11-8-9-16-10-14(11)17-15(18)12(2)13-6-4-3-5-7-13/h8-10,12-13H,3-7H2,1-2H3,(H,17,18)/t12-/m1/s1

InChIKey:

KMBBZQXTAKMYIS-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C(C)C2CCCCC2
ACDLabs 12.01	O=C(Nc1cnccc1C)C(C)C1CCCCC1
CACTVS 3.385	C[C@H](C1CCCCC1)C(=O)Nc2cnccc2C
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)[C@H](C)C2CCCCC2
CACTVS 3.385	C[CH](C1CCCCC1)C(=O)Nc2cnccc2C

Name:

(2R)-2-cyclohexyl-N-(4-methylpyridin-3-yl)propanamide

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).