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BioLiP

PDB CCD ID: 82U
Number of entries in BioLiP: 7
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:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCNc1cc(cc(c1Oc2ccccc2)S(=O)(=O)N)C(=O)O
ACDLabs 12.01O=S(N)(=O)c1cc(cc(NCCCC)c1Oc1ccccc1)C(=O)O
CACTVS 3.385CCCCNc1cc(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, Peter L 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).

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