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BioLiP

PDB CCD ID: 37N
Number of entries in BioLiP: 1
Chemical formula: C18 H16 N2 O5 S
InChI: InChI=1S/C18H16N2O5S/c1-11-17(12(2)25-19-11)13-8-14(18(21)22)10-15(9-13)20-26(23,24)16-6-4-3-5-7-16/h3-10,20H,1-2H3,(H,21,22)
InChIKey: FFWKFJNEMDSJKS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1onc(C)c1c2cc(N[S](=O)(=O)c3ccccc3)cc(c2)C(O)=O
ACDLabs 12.01O=C(O)c2cc(cc(NS(=O)(=O)c1ccccc1)c2)c3c(onc3C)C
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2cc(cc(c2)NS(=O)(=O)c3ccccc3)C(=O)O
Name:3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(phenylsulfonyl)amino]benzoic acid
ZINC: ZINC000263620410
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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