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BioLiP

PDB CCD ID: DJL
Number of entries in BioLiP: 2
Chemical formula: C15 H16 Cl F N O
InChI: InChI=1S/C15H15ClFNO/c1-2-13(18)11-8-9-12(16)15(14(11)17)19-10-6-4-3-5-7-10/h3-9,13H,2,18H2,1H3/p+1/t13-/m1/s1
InChIKey: QGNCSBUPDDCXSH-CYBMUJFWSA-O
SMILES:
SoftwareSMILES
CACTVS 3.370CC[C@@H]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
CACTVS 3.370CC[CH]([NH3+])c1ccc(Cl)c(Oc2ccccc2)c1F
ACDLabs 12.01Clc2ccc(c(F)c2Oc1ccccc1)C([NH3+])CC
OpenEye OEToolkits 1.7.6CC[C@H](c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]
OpenEye OEToolkits 1.7.6CCC(c1ccc(c(c1F)Oc2ccccc2)Cl)[NH3+]
Name:(1R)-1-(4-chloro-2-fluoro-3-phenoxyphenyl)propan-1-aminium
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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