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BioLiP

PDB CCD ID: W47
Number of entries in BioLiP: 2
Chemical formula: C21 H18 F5 N3 O
InChI: InChI=1S/C21H18F5N3O/c1-11-6-17(29-28-11)14-7-12(21(24,25)26)2-5-18(14)30-19-9-20(19,10-27)15-4-3-13(22)8-16(15)23/h2-8,19H,9-10,27H2,1H3,(H,28,29)/t19-,20+/m0/s1
InChIKey: GGPJTWFNIVZVBE-VQTJNVASSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc([nH]n1)c2cc(ccc2O[C@H]3C[C@@]3(CN)c4ccc(cc4F)F)C(F)(F)F
ACDLabs 12.01Cc4cc(c1c(ccc(C(F)(F)F)c1)OC2CC2(CN)c3ccc(cc3F)F)nn4
CACTVS 3.385Cc1cc([nH]n1)c2cc(ccc2O[CH]3C[C]3(CN)c4ccc(F)cc4F)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc([nH]n1)c2cc(ccc2OC3CC3(CN)c4ccc(cc4F)F)C(F)(F)F
CACTVS 3.385Cc1cc([nH]n1)c2cc(ccc2O[C@H]3C[C@@]3(CN)c4ccc(F)cc4F)C(F)(F)F
Name:1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine
ChEMBL: CHEMBL5198499
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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