BioLiP

PDB

BioLiP

PDB CCD ID:

5OK

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O4 S

InChI:

InChI=1S/C17H14N2O4S/c20-17(18-21)12-5-4-7-14-8-6-9-15(13-14)19-24(22,23)16-10-2-1-3-11-16/h1-3,5-6,8-13,19,21H,(H,18,20)/b12-5+

InChIKey:

QRPSQQUYPMFERG-LFYBBSHMSA-N

SMILES:

Software	SMILES
CACTVS 3.385	ONC(=O)C=CC#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1
OpenEye OEToolkits 2.0.4	c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C#C/C=C/C(=O)NO
CACTVS 3.385	ONC(=O)/C=C/C#Cc1cccc(N[S](=O)(=O)c2ccccc2)c1
OpenEye OEToolkits 2.0.4	c1ccc(cc1)S(=O)(=O)Nc2cccc(c2)C#CC=CC(=O)NO

Name:

Oxamflatin

ChEMBL:

CHEMBL98245

ZINC:

ZINC000003826235

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).