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- ChemComp-W47: 1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: W47
NameName: 1-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine

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Chemical information

Composition
Formula: C21H18F5N3O / Number of atoms: 48 / Formula weight: 423.379 / Formal charge: 0
Others

7jy4

Type: non-polymer / PDB classification: HETAIN / Three letter code: W47 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JY4
History
Create componentSep 26, 2020
Initial releaseJan 20, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.385Cc1cc([nH]n1)c2cc(ccc2O[C@H]3C[C@@]3(CN)c4ccc(F)cc4F)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1cc([nH]n1)c2cc(ccc2O[C@H]3C[C@@]3(CN)c4ccc(cc4F)F)C(F)(F)F

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03GGPJTWFNIVZVBE-VQTJNVASSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{(1S,2S)-1-(2,4-difluorophenyl)-2-[2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl}methanamine
OpenEye OEToolkits 2.0.7[(1~{S},2~{S})-1-[2,4-bis(fluoranyl)phenyl]-2-[2-(3-methyl-1~{H}-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy]cyclopropyl]methanamine

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PDB entries

Showing all 1 items

PDB-7jy4:
hALK in complex with ((1S,2S)-1-(2,4-difluorophenyl)-2-(2-(3-methyl-1H-pyrazol-5-yl)-4-(trifluoromethyl)phenoxy)cyclopropyl)methanamine

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