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- ChemComp-MOJ: (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: MOJ
NameName: (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime

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Chemical information

Composition
Formula: C20H18FN5O / Number of atoms: 45 / Formula weight: 363.388 / Formal charge: 0
Others

3ft8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MOJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3FT8
History
Create componentJan 13, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04Fc2ccc(c(c1cccnc1)c2)C3Cc4nc(nc(c4\C(=N\O)C3)C)N
CACTVS 3.341Cc1nc(N)nc2C[CH](CC(=NO)c12)c3ccc(F)cc3c4cccnc4
OpenEye OEToolkits 1.5.0Cc1c2c(nc(n1)N)CC(CC2=NO)c3ccc(cc3c4cccnc4)F

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SMILES CANONICAL

CACTVS 3.341Cc1nc(N)nc2C[C@@H](C\C(=N/O)c12)c3ccc(F)cc3c4cccnc4
OpenEye OEToolkits 1.5.0Cc1c\2c(nc(n1)N)C[C@@H](C/C2=N\O)c3ccc(cc3c4cccnc4)F

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InChI

InChI 1.03InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1

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InChIKey

InChI 1.03KYIXUSLGFINPTC-WVFAEZDRSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
OpenEye OEToolkits 1.5.0(NE)-N-[(7S)-2-amino-7-(4-fluoro-2-pyridin-3-yl-phenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine

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PDB entries

Showing all 1 items

PDB-3ft8:
Structure of HSP90 bound with a noval fragment.

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