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BioLiP Library

PDB CCD ID: 9JA
Number of entries in BioLiP: 2
Chemical formula: C17 H18 B F3 N3 O6 S
InChI: InChI=1S/C17H18BF3N3O6S/c1-2-31(28,29)24-18(25,26)15-8-14(5-3-11(15)9-22-24)30-16-6-4-13(17(19,20)21)7-12(16)10-23-27/h3-8,10,22,25-27H,2,9H2,1H3/b23-10+
InChIKey: MTDIXAKABVYTBV-AUEPDCJTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6B1(c2cc(ccc2CNN1S(=O)(=O)CC)Oc3ccc(cc3C=NO)C(F)(F)F)(O)O
CACTVS 3.385CC[S](=O)(=O)N1NCc2ccc(Oc3ccc(cc3\C=N\O)C(F)(F)F)cc2[B]1(O)O
OpenEye OEToolkits 2.0.6B1(c2cc(ccc2CNN1S(=O)(=O)CC)Oc3ccc(cc3/C=N/O)C(F)(F)F)(O)O
CACTVS 3.385CC[S](=O)(=O)N1NCc2ccc(Oc3ccc(cc3C=NO)C(F)(F)F)cc2[B]1(O)O
Name:(~{N}~{E})-~{N}-[[2-[[2-ethylsulfonyl-1,1-bis(oxidanyl)-3,4-dihydro-2,3,1$l^{4}-benzodiazaborinin-7-yl]oxy]-5-(trifluoromethyl)phenyl]methylidene]hydroxylamine
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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