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BioLiP

PDB CCD ID: VWA
Number of entries in BioLiP: 3
Chemical formula: C9 H12 F N
InChI: InChI=1S/C9H12FN/c1-7(11-2)8-3-5-9(10)6-4-8/h3-7,11H,1-2H3/t7-/m0/s1
InChIKey: YORRIBKELCOOIJ-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CN[CH](C)c1ccc(F)cc1
OpenEye OEToolkits 2.0.7CC(c1ccc(cc1)F)NC
ACDLabs 12.01N(C)C(c1ccc(cc1)F)C
OpenEye OEToolkits 2.0.7C[C@@H](c1ccc(cc1)F)NC
CACTVS 3.385CN[C@@H](C)c1ccc(F)cc1
Name:(1S)-1-(4-fluorophenyl)-N-methylethan-1-amine
ZINC: ZINC000006950492
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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