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BioLiP

PDB CCD ID: 40D
Number of entries in BioLiP: 2
Chemical formula: C17 H17 Br F3 N O
InChI: InChI=1S/C17H17BrF3NO/c1-22-10-9-15(12-5-3-2-4-6-12)23-16-8-7-13(11-14(16)18)17(19,20)21/h2-8,11,15,22H,9-10H2,1H3
InChIKey: KZCOQBCCEHGWOG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2CNCCC(c1ccccc1)Oc2ccc(cc2Br)C(F)(F)F
CACTVS 3.385CNCCC(Oc1ccc(cc1Br)C(F)(F)F)c2ccccc2
Name:3-[2-bromanyl-4-(trifluoromethyl)phenoxy]-N-methyl-3-phenyl-propan-1-amine
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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