BioLiP

PDB

BioLiP

PDB CCD ID:

Q6A

Number of entries in BioLiP:

Chemical formula:

C18 H18 N2 O5 S

InChI:

InChI=1S/C18H18N2O5S/c1-12(21)17(11-13-3-7-15(25-2)8-4-13)18(22)20-14-5-9-16(10-6-14)26(19,23)24/h3-11H,1-2H3,(H,20,22)(H2,19,23,24)/b17-11-

InChIKey:

BNJYMFAWZKZPKJ-BOPFTXTBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(=O)/C(=C/c1ccc(cc1)OC)/C(=O)Nc2ccc(cc2)S(=O)(=O)N
CACTVS 3.385	COc1ccc(cc1)/C=C(/C(C)=O)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
CACTVS 3.385	COc1ccc(cc1)C=C(C(C)=O)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
ACDLabs 12.01	c1cc(ccc1[C@H]=C(C(=O)Nc2ccc(cc2)S(N)(=O)=O)C(C)=O)OC
OpenEye OEToolkits 2.0.7	CC(=O)C(=Cc1ccc(cc1)OC)C(=O)Nc2ccc(cc2)S(=O)(=O)N

Name:

(2Z)-2-[(4-methoxyphenyl)methylidene]-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).