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- ChemComp-IV7: (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,... -

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Basic information

EntryDatabase: PDB chemical components / ID: IV7
NameName: (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one

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Chemical information

Composition
Formula: C21H22FN5O2 / Number of atoms: 51 / Formula weight: 395.43 / Formal charge: 0
Others

4cmu

Type: non-polymer / PDB classification: HETAIN / Three letter code: IV7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CMU
History
Create componentJan 17, 2014
Initial releaseMay 28, 2014
Modify descriptorSep 5, 2014
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 12.01Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC(c2c3)C)c(nc4)N)C)C)C
CACTVS 3.385C[CH]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14
OpenEye OEToolkits 1.9.2Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3C(Oc4cc2cnc4N)C)F)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14
OpenEye OEToolkits 1.9.2Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3[C@H](Oc4cc2cnc4N)C)F)C

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InChI

InChI 1.03InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1

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InChIKey

InChI 1.03ASQDMAQHZGURLM-GFCCVEGCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-4,8-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one

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PDB entries

Showing all 1 items

PDB-4cmu:
Structure of the Human Anaplastic Lymphoma Kinase in Complex with the inhibitor (10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro- 1H-8,4-(metheno)pyrazolo(4,3-h)(2,5,11)benzoxadiazacyclotetradecin-15(10H)-one

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