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BioLiP

PDB CCD ID: 45I
Number of entries in BioLiP: 1
Chemical formula: C15 H16 N2 O6 S2
InChI: InChI=1S/C15H16N2O6S2/c16-24(20,21)12-6-7-13(15(18)19)14(10-12)25(22,23)17-9-8-11-4-2-1-3-5-11/h1-7,10,17H,8-9H2,(H,18,19)(H2,16,20,21)
InChIKey: UPBRYTJLOYELEW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)CCNS(=O)(=O)c2cc(ccc2C(=O)O)S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(C(O)=O)c(c1)[S](=O)(=O)NCCc2ccccc2
Name:2-[(2-PHENYLETHYL)SULFAMOYL]-4-SULFAMOYLBENZOIC ACID
ZINC: ZINC000230839195
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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