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- ChemComp-VHS: 3-[(1S)-1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHOXY]-5-(1-PIPERIDIN-4-Y... -

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Basic information

EntryDatabase: PDB chemical components / ID: VHS
NameName: 3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine
Synonyms: S-CRIZOTINIB

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Chemical information

Composition
Formula: C21H22Cl2FN5O / Number of atoms: 52 / Formula weight: 450.337 / Formal charge: 0
Others

4c9x

Type: non-polymer / PDB classification: HETAIN / Three letter code: VHS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4C9X
History
Create componentOct 3, 2013
Initial releaseApr 2, 2014
Other modificationApr 29, 2014
Modify synonymsJun 5, 2020
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 12.01Clc1ccc(F)c(Cl)c1C(Oc4cc(c2cn(nc2)C3CCNCC3)cnc4N)C
CACTVS 3.385C[CH](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
OpenEye OEToolkits 1.7.6CC(c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

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SMILES CANONICAL

CACTVS 3.385C[C@H](Oc1cc(cnc1N)c2cnn(c2)C3CCNCC3)c4c(Cl)ccc(F)c4Cl
OpenEye OEToolkits 1.7.6C[C@@H](c1c(ccc(c1Cl)F)Cl)Oc2cc(cnc2N)c3cnn(c3)C4CCNCC4

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InChI

InChI 1.03InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m0/s1

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InChIKey

InChI 1.03KTEIFNKAUNYNJU-LBPRGKRZSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]pyridin-2-amine
OpenEye OEToolkits 1.7.63-[(1S)-1-[2,6-bis(chloranyl)-3-fluoranyl-phenyl]ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-4c9x:
Crystal structure of NUDT1 (MTH1) with S-crizotinib

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