BioLiP

PDB

BioLiP

PDB CCD ID:

LCU

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O

InChI:

InChI=1S/C14H18N2O/c1-9-2-3-15-8-13(9)16-14(17)6-10-4-11-7-12(11)5-10/h2-3,8,10-12H,4-7H2,1H3,(H,16,17)/t10-,11+,12-

InChIKey:

WEHZCBNACMTKKE-ZSBIGDGJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)CC2CC3CC3C2
CACTVS 3.385	Cc1ccncc1NC(=O)CC2C[C@@H]3C[C@@H]3C2
CACTVS 3.385	Cc1ccncc1NC(=O)CC2C[CH]3C[CH]3C2
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)CC2C[C@H]3C[C@H]3C2
ACDLabs 12.01	O=C(Nc1cnccc1C)CC1CC2CC2C1

Name:

2-[(1R,3s,5S)-bicyclo[3.1.0]hexan-3-yl]-N-(4-methylpyridin-3-yl)acetamide

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).