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BioLiP Library

PDB CCD ID: 96D
Number of entries in BioLiP: 8
Chemical formula: C13 H9 F2 N5 O4 S
InChI: InChI=1S/C13H9F2N5O4S/c14-12(15)24-9-2-1-3-10(4-9)25(22,23)20-13(21)19-11-7-17-8(5-16)6-18-11/h1-4,6-7,12H,(H2,18,19,20,21)
InChIKey: OWMYCUOZBLTFPG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N(C(Nc1cnc(C#N)cn1)=O)S(c2cc(ccc2)OC(F)F)(=O)=O
OpenEye OEToolkits 2.0.6c1cc(cc(c1)S(=O)(=O)NC(=O)Nc2cnc(cn2)C#N)OC(F)F
CACTVS 3.385FC(F)Oc1cccc(c1)[S](=O)(=O)NC(=O)Nc2cnc(cn2)C#N
Name:N-[(5-cyanopyrazin-2-yl)carbamoyl]-3-(difluoromethoxy)benzene-1-sulfonamide
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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