BioLiP

PDB

BioLiP

PDB CCD ID:

A1CJL

Number of entries in BioLiP:

Chemical formula:

C17 H17 N3 O5

InChI:

InChI=1S/C17H17N3O5/c1-11-7-15(20-25-11)17(24)19-13-4-2-3-12(8-13)5-6-16(23)18-9-14(22)10-21/h2-4,7-8,14,21-22H,9-10H2,1H3,(H,18,23)(H,19,24)/t14-/m1/s1

InChIKey:

GHIQANNJNVHKPU-CQSZACIVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NCC(CO)O
CACTVS 3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)NC[C@@H](O)CO
OpenEye OEToolkits 3.1.0.0	Cc1cc(no1)C(=O)Nc2cccc(c2)C#CC(=O)NC[C@H](CO)O
CACTVS 3.385	Cc1onc(c1)C(=O)Nc2cccc(c2)C#CC(=O)NC[CH](O)CO
ACDLabs 14.52	Cc1cc(no1)C(=O)Nc1cc(C#CC(=O)NCC(O)CO)ccc1

Name:

N-[3-(3-{[(2R)-2,3-dihydroxypropyl]amino}-3-oxoprop-1-yn-1-yl)phenyl]-5-methyl-1,2-oxazole-3-carboxamide

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).