BioLiP

PDB

BioLiP

PDB CCD ID:

Q64

Number of entries in BioLiP:

Chemical formula:

C17 H16 N2 O4 S

InChI:

InChI=1S/C17H16N2O4S/c1-12(20)16(11-13-5-3-2-4-6-13)17(21)19-14-7-9-15(10-8-14)24(18,22)23/h2-11H,1H3,(H,19,21)(H2,18,22,23)/b16-11-

InChIKey:

NDDZSPLPKNIELX-WJDWOHSUSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)/C(=C/c1ccccc1)/C(=O)Nc2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 2.0.7	CC(=O)C(=Cc1ccccc1)C(=O)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.385	CC(=O)C(=Cc1ccccc1)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
ACDLabs 12.01	c1ccc(cc1)[C@H]=C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O
CACTVS 3.385	CC(=O)\C(=C\c1ccccc1)C(=O)Nc2ccc(cc2)[S](N)(=O)=O

Name:

(2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide

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).