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BioLiP

PDB CCD ID: TO3
Number of entries in BioLiP: 2
Chemical formula: C20 H15 F4 N3 O4 S
InChI: InChI=1S/C20H15F4N3O4S/c21-15-8-16(18(23)19(24)17(15)22)32(30,31)27(11-13-2-1-7-25-9-13)10-12-3-5-14(6-4-12)20(28)26-29/h1-9,29H,10-11H2,(H,26,28)
InChIKey: HBOMISXRZUHCSH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)c3cc(F)c(F)c(F)c3F)cc1
OpenEye OEToolkits 2.0.7c1cc(cnc1)CN(Cc2ccc(cc2)C(=O)NO)S(=O)(=O)c3cc(c(c(c3F)F)F)F
ACDLabs 12.01C(=O)(NO)c3ccc(CN(Cc1cnccc1)S(c2cc(c(c(F)c2F)F)F)(=O)=O)cc3
Name:N-hydroxy-4-({[(pyridin-3-yl)methyl][(2,3,4,5-tetrafluorophenyl)sulfonyl]amino}methyl)benzamide
ChEMBL: CHEMBL5075135
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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