BioLiP

PDB

BioLiP

PDB CCD ID:

UKW

Number of entries in BioLiP:

Chemical formula:

C13 H12 N2 O4

InChI:

InChI=1S/C13H12N2O4/c1-3-9-4-6-10(7-5-9)12(17)14-11(8(2)16)13(18)15-19/h1,4-8,11,16H,2H3,(H,14,17)/t8-,11+/m1/s1

InChIKey:

JJXZDQZGPLQGCP-KCJUWKMLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	C[C@H]([C@@H](C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O
CACTVS 3.370	C[CH](O)[CH](NC(=O)c1ccc(cc1)C#C)C(=O)N=O
ACDLabs 12.01	O=C(NC(C(=O)N=O)C(O)C)c1ccc(C#C)cc1
OpenEye OEToolkits 1.7.0	CC(C(C(=O)N=O)NC(=O)c1ccc(cc1)C#C)O
CACTVS 3.370	C[C@@H](O)[C@H](NC(=O)c1ccc(cc1)C#C)C(=O)N=O

Name:

4-ethynyl-N-[(1S,2R)-2-hydroxy-1-(oxocarbamoyl)propyl]benzamide

ZINC:

ZINC000058649341

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).