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BioLiP

PDB CCD ID: A9N
Number of entries in BioLiP: 2
Chemical formula: C15 H16 N2 O3 S
InChI: InChI=1S/C15H16N2O3S/c1-9-4-5-12(15-10(2)16-20-11(15)3)8-14(9)21(18,19)17-13-6-7-13/h4-8,13,17H,1-3H3
InChIKey: JZWYJVCNMUUCMM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1ccc(cc1S(=O)(=O)NC2C=C2)c3c(noc3C)C
ACDLabs 12.01O=S(=O)(c2cc(c1c(onc1C)C)ccc2C)NC3C=C3
CACTVS 3.385Cc1onc(C)c1c2ccc(C)c(c2)[S](=O)(=O)NC3C=C3
Name:N-CYCLOPROP-2-EN-1-YL-5-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-2-METHYL-BENZENESULFONAMIDE
ZINC: ZINC000095921146
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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