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BioLiP Library

PDB CCD ID: J1V
Number of entries in BioLiP: 13
Chemical formula: C21 H21 F3 N2 O3
InChI: InChI=1S/C21H21F3N2O3/c22-16-10-15(11-17(23)18(16)24)12-6-8-13(9-7-12)19(21(28)26-29)25-20(27)14-4-2-1-3-5-14/h6-11,14,19,29H,1-5H2,(H,25,27)(H,26,28)/t19-/m1/s1
InChIKey: FVWBWBSCYLNPGK-LJQANCHMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ONC(=O)[CH](NC(=O)C1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
CACTVS 3.385ONC(=O)[C@H](NC(=O)C1CCCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3
ACDLabs 12.01C1C(CCCC1)C(NC(c2ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO)=O
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)C3CCCCC3
OpenEye OEToolkits 2.0.6c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)C3CCCCC3
Name:N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]cyclohexanecarboxamide
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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