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BioLiP

PDB CCD ID: WCT
Number of entries in BioLiP: 1
Chemical formula: C9 H11 F3 N2 O3
InChI: InChI=1S/C9H11F3N2O3/c1-5-4-6(17-14-5)8(16)13-3-2-7(15)9(10,11)12/h4,7,15H,2-3H2,1H3,(H,13,16)/t7-/m0/s1
InChIKey: UFYWGEDIOOTKBU-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(on1)C(=O)NCCC(C(F)(F)F)O
OpenEye OEToolkits 2.0.7Cc1cc(on1)C(=O)NCC[C@@H](C(F)(F)F)O
ACDLabs 12.01O=C(NCCC(O)C(F)(F)F)c1cc(C)no1
CACTVS 3.385Cc1cc(on1)C(=O)NCC[CH](O)C(F)(F)F
CACTVS 3.385Cc1cc(on1)C(=O)NCC[C@H](O)C(F)(F)F
Name:3-methyl-N-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]-1,2-oxazole-5-carboxamide
ZINC: ZINC000072288839
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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