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BioLiP

PDB CCD ID: YYC
Number of entries in BioLiP: 8
Chemical formula: C22 H21 N O6 S2
InChI: InChI=1S/C22H21NO6S2/c1-14-4-10-19(11-5-14)30(26,27)20-12-15(2)13-21(16(20)3)31(28,29)23-18-8-6-17(7-9-18)22(24)25/h4-13,23H,1-3H3,(H,24,25)
InChIKey: VUONIWZYCHRGQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc1c(cc(C)cc1S(=O)(=O)Nc1ccc(cc1)C(=O)O)S(=O)(=O)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)S(=O)(=O)c2cc(cc(c2C)S(=O)(=O)Nc3ccc(cc3)C(=O)O)C
CACTVS 3.385Cc1ccc(cc1)[S](=O)(=O)c2cc(C)cc(c2C)[S](=O)(=O)Nc3ccc(cc3)C(O)=O
Name:4-{[2,5-dimethyl-3-(4-methylbenzene-1-sulfonyl)benzene-1-sulfonyl]amino}benzoic acid
ChEMBL: CHEMBL1611405
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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