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BioLiP

PDB CCD ID: FWB
Number of entries in BioLiP: 1
Chemical formula: C10 H12 F3 N O
InChI: InChI=1S/C10H12F3NO/c1-6(14)2-7-3-8(10(11,12)13)5-9(15)4-7/h3-6,15H,2,14H2,1H3/t6-/m0/s1
InChIKey: STNBHVRWYKPOSM-LURJTMIESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@@H](Cc1cc(cc(c1)O)C(F)(F)F)N
CACTVS 3.385C[C@H](N)Cc1cc(O)cc(c1)C(F)(F)F
OpenEye OEToolkits 2.0.6CC(Cc1cc(cc(c1)O)C(F)(F)F)N
CACTVS 3.385C[CH](N)Cc1cc(O)cc(c1)C(F)(F)F
Name:3-[(2~{S})-2-azanylpropyl]-5-(trifluoromethyl)phenol
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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