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- ChemComp-DWP: (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,... -

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Basic information

EntryDatabase: PDB chemical components / ID: DWP
NameName: (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile

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Chemical information

Composition
Formula: C21H22N4O / Number of atoms: 48 / Formula weight: 346.426 / Formal charge: 0
Others

6bkx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DWP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BKX
History
Create componentNov 10, 2017
Modify nameMay 21, 2018
Initial releaseJul 25, 2018
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 12.01C2Cc1cnc(nc1C3(CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4
CACTVS 3.385C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C)C[CH](C#N)C1=O
OpenEye OEToolkits 2.0.6CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)C)Nc4ccccc4

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@@]2(C)C[C@H](C#N)C1=O
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@@H](C1=O)C#N)C)Nc4ccccc4

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InChI

InChI 1.03InChI=1S/C21H22N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,12-13,15,17H,8-10H2,1-2H3,(H,23,24,25)/t13-,15+,17-,21-/m0/s1

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InChIKey

InChI 1.03DXKZYIZYBKRROL-IRYHUZONSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile
OpenEye OEToolkits 2.0.6(6~{a}~{S},7~{S},9~{R},10~{a}~{S})-7,10~{a}-dimethyl-8-oxidanylidene-2-phenylazanyl-5,6,6~{a},7,9,10-hexahydrobenzo[h]quinazoline-9-carbonitrile

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PDB entries

Showing all 1 items

PDB-6bkx:
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd1

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