BioLiP

PDB

BioLiP

PDB CCD ID:

82U

Number of entries in BioLiP:

Chemical formula:

C17 H20 N2 O5 S

InChI:

InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23)

InChIKey:

MAEIEVLCKWDQJH-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O
ACDLabs 12.01	O=S(N)(=O)c1cc(cc(NCCCC)c1Oc1ccccc1)C(=O)O
CACTVS 3.385	CCCCNc1cc(cc(c1Oc2ccccc2)[S](N)(=O)=O)C(O)=O

Name:

3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid

ChEMBL:

CHEMBL1072

DrugBank:

DB00887

ZINC:

ZINC000003813061

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).