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BioLiP Library

PDB CCD ID: J2D
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F3 N2 O4
InChI: InChI=1S/C20H19F3N2O4/c21-15-9-14(10-16(22)17(15)23)11-1-3-12(4-2-11)18(20(27)25-28)24-19(26)13-5-7-29-8-6-13/h1-4,9-10,13,18,28H,5-8H2,(H,24,26)(H,25,27)/t18-/m1/s1
InChIKey: SOMYBVSBTBMMNM-GOSISDBHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3CCOCC3
CACTVS 3.385ONC(=O)[CH](NC(=O)C1CCOCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CCOCC3
CACTVS 3.385ONC(=O)[C@H](NC(=O)C1CCOCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
ACDLabs 12.01C1COCCC1C(=O)NC(C(=O)NO)c2ccc(cc2)c3cc(F)c(c(c3)F)F
Name:N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]oxane-4-carboxamide
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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