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- ChemComp-KVC: (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-... -

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Basic information

EntryDatabase: PDB chemical components / ID: KVC
NameName: (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile

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Chemical information

Composition
Formula: C23H18FN7O2 / Number of atoms: 51 / Formula weight: 443.433 / Formal charge: 0
Others

4ctb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KVC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CTB
History
Create componentMar 13, 2014
Initial releaseMay 28, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / SureChEMBL / ZINC / 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 12.01Fc3ccc2C(=O)N(Cc1nc5ccc(C#N)cn5c1c4nc(OC(c2c3)C)c(nc4)N)C
CACTVS 3.385C[CH]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N
OpenEye OEToolkits 1.7.6CC1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F

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SMILES CANONICAL

CACTVS 3.385C[C@H]1Oc2nc(cnc2N)c3n4cc(ccc4nc3CN(C)C(=O)c5ccc(F)cc15)C#N
OpenEye OEToolkits 1.7.6C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(n4cc(ccc4n3)C#N)-c5cnc(c(n5)O1)N)C)F

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InChI

InChI 1.03InChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1

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InChIKey

InChI 1.03MOENETCLMCOREY-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile

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PDB entries

Showing all 1 items

PDB-4ctb:
Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20- tetrahydro-7,11-(azeno)pyrido(2',1':2,3)imidazo(4,5-h)(2,5,11) benzoxadiazacyclotetradecine-14-carbonitrile

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