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BioLiP

PDB CCD ID: KIZ
Number of entries in BioLiP: 3
Chemical formula: C11 H16 F N2 O
InChI: InChI=1S/C11H15FN2O/c1-14(2)11(15)10(13)7-8-3-5-9(12)6-4-8/h3-6,10H,7,13H2,1-2H3/p+1/t10-/m1/s1
InChIKey: SLKQPFCNEFCUMC-SNVBAGLBSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN(C)C(=O)[C@@H](Cc1ccc(cc1)F)[NH3+]
CACTVS 3.385CN(C)C(=O)[CH]([NH3+])Cc1ccc(F)cc1
CACTVS 3.385CN(C)C(=O)[C@H]([NH3+])Cc1ccc(F)cc1
OpenEye OEToolkits 2.0.7CN(C)C(=O)C(Cc1ccc(cc1)F)[NH3+]
Name:[(2~{R})-1-(dimethylamino)-3-(4-fluorophenyl)-1-oxidanylidene-propan-2-yl]azanium
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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