BioLiP

PDB

BioLiP

PDB CCD ID:

L5I

Number of entries in BioLiP:

Chemical formula:

C13 H18 N2 O

InChI:

InChI=1S/C13H18N2O/c1-9-5-6-14-8-12(9)15-13(16)10(2)7-11-3-4-11/h5-6,8,10-11H,3-4,7H2,1-2H3,(H,15,16)/t10-/m1/s1

InChIKey:

SRXLGHBNKKQZHE-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)C(C)CC2CC2
ACDLabs 12.01	O=C(Nc1cnccc1C)C(C)CC1CC1
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)[C@H](C)CC2CC2
CACTVS 3.385	C[C@H](CC1CC1)C(=O)Nc2cnccc2C
CACTVS 3.385	C[CH](CC1CC1)C(=O)Nc2cnccc2C

Name:

(2R)-3-cyclopropyl-2-methyl-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).