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BioLiP

PDB CCD ID: CFQ
Number of entries in BioLiP: 12
Chemical formula: C13 H19 As F3 N O3
InChI: InChI=1S/C13H19AsF3NO3/c1-14(2,3)8-9-21-12(13(15,16)17)10-6-4-5-7-11(10)18(19)20/h4-7,12H,8-9H2,1-3H3,(H,19,20)/q+2/t12-/m0/s1
InChIKey: LUSVMAVUPPIHKA-LBPRGKRZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](=O)O)C(F)(F)F
OpenEye OEToolkits 1.5.0C[As+](C)(C)CCOC(c1ccccc1[N+](=O)O)C(F)(F)F
CACTVS 3.341C[As+](C)(C)CCO[C@@H](c1ccccc1[N+](O)=O)C(F)(F)F
ACDLabs 10.04FC(F)(F)C(OCC[As+](C)(C)C)c1ccccc1[N+](=O)O
CACTVS 3.341C[As+](C)(C)CCO[CH](c1ccccc1[N+](O)=O)C(F)(F)F
Name:1-(2-nitrophenyl)-2,2,2-trifluoroethyl]-arsenocholine
DrugBank: DB07555
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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