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BioLiP

PDB CCD ID: 54Z
Number of entries in BioLiP: 1
Chemical formula: C8 H7 Cl F3 N O
InChI: InChI=1S/C8H7ClF3NO/c9-6-3-5(4-13)1-2-7(6)14-8(10,11)12/h1-3H,4,13H2
InChIKey: OVFDZNSGNUXERC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01c1(Cl)cc(ccc1OC(F)(F)F)CN
OpenEye OEToolkits 1.9.2c1cc(c(cc1CN)Cl)OC(F)(F)F
CACTVS 3.385NCc1ccc(OC(F)(F)F)c(Cl)c1
Name:1-[3-chloro-4-(trifluoromethoxy)phenyl]methanamine
ZINC: ZINC000044248915
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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