BioLiP

PDB

BioLiP

PDB CCD ID:

LJ0

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O

InChI:

InChI=1S/C14H18N2O/c1-9-6-7-15-8-12(9)16-14(17)13-10-4-2-3-5-11(10)13/h6-8,10-11,13H,2-5H2,1H3,(H,16,17)/t10-,11+,13+

InChIKey:

UPGQLXSOIHDKRZ-PJXYFTJBSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccncc1NC(=O)C2[C@@H]3CCCC[C@H]23
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C2[C@H]3[C@@H]2CCCC3
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C2C3C2CCCC3
CACTVS 3.385	Cc1ccncc1NC(=O)C2[CH]3CCCC[CH]23
ACDLabs 12.01	O=C(Nc1cnccc1C)C1C2CCCCC21

Name:

(1R,6S,7r)-N-(4-methylpyridin-3-yl)bicyclo[4.1.0]heptane-7-carboxamide

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).