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BioLiP

PDB CCD ID: NAF
Number of entries in BioLiP: 3
Chemical formula: C11 H15 F3 N O2
InChI: InChI=1S/C11H15F3NO2/c1-15(2,3)9-6-4-5-8(7-9)10(16,17)11(12,13)14/h4-7,16-17H,1-3H3/q+1
InChIKey: KGVDBJQLTHWAJF-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+](C)(C)c1cccc(c1)C(C(F)(F)F)(O)O
CACTVS 3.341C[N+](C)(C)c1cccc(c1)C(O)(O)C(F)(F)F
ACDLabs 10.04FC(F)(F)C(O)(O)c1cc(ccc1)[N+](C)(C)C
Name:M-(N,N,N-TRIMETHYLAMMONIO)-2,2,2-TRIFLUORO-1,1-DIHYDROXYETHYLBENZENE
DrugBank: DB03359
ZINC: ZINC000003873189
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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