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- ChemComp-QB4: (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetr... -

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Basic information

EntryDatabase: PDB chemical components / ID: QB4
Status

5P8

Status: Obsoleted / Replaced by: 5P8
NameName: (10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile

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Chemical information

Composition
Formula: C21H19FN6O2 / Number of atoms: 49 / Formula weight: 406.413 / Formal charge: 0
Others

4clj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QB4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4CLJ
History
Create componentJan 15, 2014
Initial releaseMay 28, 2014
Modify descriptorSep 5, 2014
Obsolete componentSep 14, 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(Cc1nn(c(C#N)c1c4cc(OC(c2c3)C)c(nc4)N)C)C
CACTVS 3.385C[CH]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N
OpenEye OEToolkits 1.9.2CC1c2cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F

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SMILES CANONICAL

CACTVS 3.385C[C@H]1Oc2cc(cnc2N)c3c(CN(C)C(=O)c4ccc(F)cc14)nn(C)c3C#N
OpenEye OEToolkits 1.9.2C[C@@H]1c2cc(ccc2C(=O)N(Cc3c(c(n(n3)C)C#N)-c4cc(c(nc4)N)O1)C)F

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InChI

InChI 1.03InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)/t11-/m1/s1

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InChIKey

InChI 1.03IIXWYSCJSQVBQM-LLVKDONJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(10R)-7-amino-12-fluoro-2,10,16-trimethyl-15-oxo-10,15,16,17-tetrahydro-2H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecine-3-carbonitrile

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