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BioLiP

PDB CCD ID: DY5
Number of entries in BioLiP: 1
Chemical formula: C11 H8 F3 N O4
InChI: InChI=1S/C11H8F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-3,8H,4H2,1H3/t8-/m0/s1
InChIKey: KKSLSIQCLLMHCM-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc2O[CH](CC(=O)c2c1[N+]([O-])=O)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1[N+](=O)[O-])C(=O)CC(O2)C(F)(F)F
OpenEye OEToolkits 2.0.6Cc1ccc2c(c1[N+](=O)[O-])C(=O)C[C@H](O2)C(F)(F)F
CACTVS 3.385Cc1ccc2O[C@@H](CC(=O)c2c1[N+]([O-])=O)C(F)(F)F
Name:(2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one
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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