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BioLiP

PDB CCD ID: 15F
Number of entries in BioLiP: 1
Chemical formula: C15 H14 Cl3 N2 O
InChI: InChI=1S/C15H14Cl3N2O/c16-15(17,18)14(19)21-11-13-6-8-20(9-7-13)10-12-4-2-1-3-5-12/h1-9,19H,10-11H2/q+1/b19-14-
InChIKey: TWCUCVXJAMETKX-RGEXLXHISA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01ClC(Cl)(Cl)C(OCc1cc[n+](cc1)Cc2ccccc2)=[N@H]
OpenEye OEToolkits 1.9.2c1ccc(cc1)C[n+]2ccc(cc2)COC(=N)C(Cl)(Cl)Cl
OpenEye OEToolkits 1.9.2[H]/N=C(/C(Cl)(Cl)Cl)\OCc1cc[n+](cc1)Cc2ccccc2
CACTVS 3.385ClC(Cl)(Cl)C(=N)OCc1cc[n+](Cc2ccccc2)cc1
Name:1-BENZYL-4-({[(1E)-2,2,2-TRICHLOROETHANIMIDOYL]OXY}METHYL)PYRIDINIUM
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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