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BioLiP

PDB CCD ID: KJD
Number of entries in BioLiP: 2
Chemical formula: C17 H13 F2 N3 O3 S
InChI: InChI=1S/C17H13F2N3O3S/c18-14-6-10(7-15(19)16(14)23)13-5-11(8-22-17(13)20)9-1-3-12(4-2-9)26(21,24)25/h1-8,23H,(H2,20,22)(H2,21,24,25)
InChIKey: MTBXQYCZMOAADV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(nc2)N)c3cc(c(c(c3)F)O)F)S(=O)(=O)N
CACTVS 3.385Nc1ncc(cc1c2cc(F)c(O)c(F)c2)c3ccc(cc3)[S](N)(=O)=O
ACDLabs 12.01c1(cnc(N)c(c1)c2cc(F)c(c(c2)F)O)c3ccc(cc3)S(N)(=O)=O
Name:4-[6-amino-5-(3,5-difluoro-4-hydroxyphenyl)pyridin-3-yl]benzene-1-sulfonamide
ChEMBL: CHEMBL4467571
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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