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BioLiP

PDB CCD ID: 4SZ
Number of entries in BioLiP: 1
Chemical formula: C19 H19 F3 N2 O4
InChI: InChI=1S/C19H19F3N2O4/c1-19(2,3)28-18(26)23-16(17(25)24-27)11-6-4-10(5-7-11)12-8-13(20)15(22)14(21)9-12/h4-9,16,27H,1-3H3,(H,23,26)(H,24,25)/t16-/m0/s1
InChIKey: UMEUTLPAUYVXPR-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
OpenEye OEToolkits 1.9.2CC(C)(C)OC(=O)N[C@@H](c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO
CACTVS 3.385CC(C)(C)OC(=O)N[CH](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
CACTVS 3.385CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(cc1)c2cc(F)c(F)c(F)c2
ACDLabs 12.01CC(OC(NC(c1ccc(cc1)c2cc(c(c(c2)F)F)F)C(=O)NO)=O)(C)C
Name:tert-butyl [(1S)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluorobiphenyl-4-yl)ethyl]carbamate
ZINC: ZINC000584905040
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).
  • 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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