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- ChemComp-VTA: 4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H... -

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Basic information

EntryDatabase: PDB chemical components / ID: VTA
NameName: 4-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile

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Chemical information

Composition
Formula: C20H15F2N3O / Number of atoms: 41 / Formula weight: 351.349 / Formal charge: 0
Others

7jyr

Type: non-polymer / PDB classification: HETAIN / Three letter code: VTA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7JYR
History
Create componentSep 11, 2020
Initial releaseJan 20, 2021
External linksUniChem / ChemSpider / PubChem / 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 12.01c4(c1cc(C#N)ccc1OC2CC2c3ccc(cc3F)F)cc(C)nn4
CACTVS 3.385Cc1[nH]nc(c1)c2cc(ccc2O[CH]3C[CH]3c4ccc(F)cc4F)C#N
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)c2cc(ccc2OC3CC3c4ccc(cc4F)F)C#N

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SMILES CANONICAL

CACTVS 3.385Cc1[nH]nc(c1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(F)cc4F)C#N
OpenEye OEToolkits 2.0.7Cc1cc(n[nH]1)c2cc(ccc2O[C@@H]3C[C@@H]3c4ccc(cc4F)F)C#N

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InChI

InChI 1.03InChI=1S/C20H15F2N3O/c1-11-6-18(25-24-11)16-7-12(10-23)2-5-19(16)26-20-9-15(20)14-4-3-13(21)8-17(14)22/h2-8,15,20H,9H2,1H3,(H,24,25)/t15-,20-/m1/s1

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InChIKey

InChI 1.03QPKQDLGTZJBNKZ-FOIQADDNSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-{[(1R,2R)-2-(2,4-difluorophenyl)cyclopropyl]oxy}-3-(5-methyl-1H-pyrazol-3-yl)benzonitrile
OpenEye OEToolkits 2.0.74-[(1~{R},2~{R})-2-[2,4-bis(fluoranyl)phenyl]cyclopropyl]oxy-3-(5-methyl-1~{H}-pyrazol-3-yl)benzenecarbonitrile

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PDB entries

Showing all 1 items

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

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