BioLiP

PDB

BioLiP

PDB CCD ID:

T3Z

Number of entries in BioLiP:

Chemical formula:

C12 H16 N2 O

InChI:

InChI=1S/C12H16N2O/c1-8-4-3-5-11(13-8)12(15)14-9(2)10-6-7-10/h3-5,9-10H,6-7H2,1-2H3,(H,14,15)/t9-/m1/s1

InChIKey:

HZPLHNFJXLSHCY-SECBINFHSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[C@@H](NC(=O)c1cccc(C)n1)C2CC2
OpenEye OEToolkits 2.0.7	Cc1cccc(n1)C(=O)N[C@H](C)C2CC2
OpenEye OEToolkits 2.0.7	Cc1cccc(n1)C(=O)NC(C)C2CC2
CACTVS 3.385	C[CH](NC(=O)c1cccc(C)n1)C2CC2

Name:

(R)-N-(1-cyclopropylethyl)-6-methylpicolinamide;
~{N}-[(1~{R})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide

ZINC:

ZINC000025773506

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).