BioLiP

PDB

BioLiP

PDB CCD ID:

Q6D

Number of entries in BioLiP:

Chemical formula:

C15 H14 N2 O4 S2

InChI:

InChI=1S/C15H14N2O4S2/c1-10(18)14(9-12-3-2-8-22-12)15(19)17-11-4-6-13(7-5-11)23(16,20)21/h2-9H,1H3,(H,17,19)(H2,16,20,21)/b14-9-

InChIKey:

YMJYNNBBJGHAJE-ZROIWOOFSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(=O)\C(=C\c1sccc1)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
OpenEye OEToolkits 2.0.7	CC(=O)C(=Cc1cccs1)C(=O)Nc2ccc(cc2)S(=O)(=O)N
OpenEye OEToolkits 2.0.7	CC(=O)/C(=C/c1cccs1)/C(=O)Nc2ccc(cc2)S(=O)(=O)N
ACDLabs 12.01	c1csc(c1)[C@H]=C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O
CACTVS 3.385	CC(=O)C(=Cc1sccc1)C(=O)Nc2ccc(cc2)[S](N)(=O)=O

Name:

(2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]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).