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BioLiP Library

PDB CCD ID: WRC
Number of entries in BioLiP: 13
Chemical formula: C20 H21 F3 N2 O3
InChI: InChI=1S/C20H21F3N2O3/c1-20(2,3)10-16(26)24-18(19(27)25-28)12-6-4-11(5-7-12)13-8-14(21)17(23)15(22)9-13/h4-9,18,28H,10H2,1-3H3,(H,24,26)(H,25,27)/t18-/m1/s1
InChIKey: NRAVUPOEFDEIOQ-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)(C)CC(=O)N[C@@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
ACDLabs 12.01Fc1cc(cc(F)c1F)c1ccc(cc1)C(NC(=O)CC(C)(C)C)C(=O)NO
OpenEye OEToolkits 2.0.7CC(C)(C)CC(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
CACTVS 3.385CC(C)(C)CC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
OpenEye OEToolkits 2.0.7CC(C)(C)CC(=O)N[C@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
Name:N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-3,3-dimethylbutanamide
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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