BioLiP

PDB

BioLiP

PDB CCD ID:

A1A3Q

Number of entries in BioLiP:

Chemical formula:

C10 H12 N4 O

InChI:

InChI=1S/C10H12N4O/c1-7(11-8(2)15)10-13-12-9-5-3-4-6-14(9)10/h3-7H,1-2H3,(H,11,15)/t7-/m0/s1

InChIKey:

VMFJFKMORNSDKQ-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	C[C@@H](c1nnc2n1cccc2)NC(=O)C
OpenEye OEToolkits 3.1.0.0	CC(c1nnc2n1cccc2)NC(=O)C
CACTVS 3.385	C[CH](NC(C)=O)c1nnc2ccccn12
CACTVS 3.385	C[C@H](NC(C)=O)c1nnc2ccccn12
ACDLabs 14.52	CC(=O)NC(C)c1nnc2ccccn21

Name:

N-{(1R)-1-[(4S)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl}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).