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- ChemComp-DWS: 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7... -

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Basic information

EntryDatabase: PDB chemical components / ID: DWS
NameName: 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid

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Chemical information

Composition
Formula: C27H24N4O3 / Number of atoms: 58 / Formula weight: 452.504 / Formal charge: 0
Others

6bl2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DWS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BL2
History
Create componentNov 10, 2017
Modify formulaMay 18, 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 12.01c1c(cc(cc1)C45c2c(cnc(n2)Nc3ccccc3)CCC4C(C(C(C5)C#N)=O)C)C(=O)O
CACTVS 3.385C[CH]1[CH]2CCc3cnc(Nc4ccccc4)nc3[C]2(C[CH](C#N)C1=O)c5cccc(c5)C(O)=O
OpenEye OEToolkits 2.0.6CC1C2CCc3cnc(nc3C2(CC(C1=O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5

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SMILES CANONICAL

CACTVS 3.385C[C@H]1[C@@H]2CCc3cnc(Nc4ccccc4)nc3[C@]2(C[C@@H](C#N)C1=O)c5cccc(c5)C(O)=O
OpenEye OEToolkits 2.0.6C[C@H]1[C@@H]2CCc3cnc(nc3[C@]2(C[C@H](C1=O)C#N)c4cccc(c4)C(=O)O)Nc5ccccc5

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InChI

InChI 1.03InChI=1S/C27H24N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12,15-16,19,22H,10-11,13H2,1H3,(H,33,34)(H,29,30,31)/t16-,19-,22-,27+/m0/s1

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InChIKey

InChI 1.03MJZJSVVSZUVNQP-RIMKCHMMSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid
OpenEye OEToolkits 2.0.63-[(6~{a}~{S},7~{S},9~{S},10~{a}~{S})-9-cyano-7-methyl-8-oxidanylidene-2-phenylazanyl-5,6,6~{a},7,9,10-hexahydrobenzo[h]quinazolin-10~{a}-yl]benzoic acid

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PDB entries

Showing all 1 items

PDB-6bl2:
Novel Modes of Inhibition of Wild-Type IDH1: Direct Covalent Modification of His315 with Cmpd15

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