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BioLiP

PDB CCD ID: YPV
Number of entries in BioLiP: 2
Chemical formula: C17 H19 N O5 S
InChI: InChI=1S/C17H19NO5S/c1-2-3-4-12-5-7-13(8-6-12)18-24(22,23)14-9-10-16(19)15(11-14)17(20)21/h5-11,18-19H,2-4H2,1H3,(H,20,21)
InChIKey: AJISVEXLPBAKLT-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCCCc1ccc(cc1)NS(=O)(=O)c2ccc(c(c2)C(=O)O)O
CACTVS 3.385CCCCc1ccc(N[S](=O)(=O)c2ccc(O)c(c2)C(O)=O)cc1
ACDLabs 12.01Oc1ccc(cc1C(=O)O)S(=O)(=O)Nc1ccc(CCCC)cc1
Name:5-[(4-butylphenyl)sulfamoyl]-2-hydroxybenzoic acid
ZINC: ZINC000002685254
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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