BioLiP

PDB

BioLiP

PDB CCD ID:

A1IM8

Number of entries in BioLiP:

Chemical formula:

C9 H13 N3 O

InChI:

InChI=1S/C9H13N3O/c1-11-9(13)8(10)6-7-2-4-12-5-3-7/h2-5,8H,6,10H2,1H3,(H,11,13)/t8-/m1/s1

InChIKey:

LJVDSZALHNBLNR-MRVPVSSYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CNC(=O)[C@@H](Cc1ccncc1)N
CACTVS 3.385	CNC(=O)[C@H](N)Cc1ccncc1
OpenEye OEToolkits 2.0.7	CNC(=O)C(Cc1ccncc1)N
CACTVS 3.385	CNC(=O)[CH](N)Cc1ccncc1

Name:

(2~{R})-2-azanyl-~{N}-methyl-3-pyridin-4-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).