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BioLiP

PDB CCD ID: KBS
Number of entries in BioLiP: 0
Chemical formula: C18 H21 N O5 S2
InChI: InChI=1S/C18H21NO5S2/c1-12(2)19(3)26(22,23)15-9-10-17(16(11-15)18(20)21)25-14-7-5-13(24-4)6-8-14/h5-12H,1-4H3,(H,20,21)
InChIKey: RKJXIRNKSLSTPR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1c(ccc(c1C(=O)O)Sc2ccc(OC)cc2)S(N(C)C(C)C)(=O)=O
CACTVS 3.385COc1ccc(Sc2ccc(cc2C(O)=O)[S](=O)(=O)N(C)C(C)C)cc1
OpenEye OEToolkits 2.0.6CC(C)N(C)S(=O)(=O)c1ccc(c(c1)C(=O)O)Sc2ccc(cc2)OC
Name:2-[(4-methoxyphenyl)sulfanyl]-5-[methyl(propan-2-yl)sulfamoyl]benzoic acid
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)(download the PDF file).
  • 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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