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- ChemComp-BD4: 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: BD4
NameName: 6-(3-aminopropyl)-4,9-dimethylpyrrolo[3,4-C]carbazole-1,3(2H,6H)-dione

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Chemical information

Composition
Formula: C19H19N3O2 / Number of atoms: 43 / Formula weight: 321.373 / Formal charge: 0
Others

1wvx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BD4 / Model coordinates PDB-ID: 1WVX
History
Create componentJan 7, 2005
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / PubChem / PubChem_TPharma / ZINC / 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 10.04O=C4c3c2c1cc(ccc1n(c2cc(c3C(=O)N4)C)CCCN)C
CACTVS 3.341Cc1ccc2n(CCCN)c3cc(C)c4C(=O)NC(=O)c4c3c2c1
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)c3c(n2CCCN)cc(c4c3C(=O)NC4=O)C

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SMILES CANONICAL

CACTVS 3.341Cc1ccc2n(CCCN)c3cc(C)c4C(=O)NC(=O)c4c3c2c1
OpenEye OEToolkits 1.5.0Cc1ccc2c(c1)c3c(n2CCCN)cc(c4c3C(=O)NC4=O)C

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InChI

InChI 1.03InChI=1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)

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InChIKey

InChI 1.03PKPNSCZPIWCHMW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.046-(3-aminopropyl)-4,9-dimethylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
OpenEye OEToolkits 1.5.06-(3-aminopropyl)-4,9-dimethyl-pyrrolo[3,4-c]carbazole-1,3-dione

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PDB entries

Showing all 1 items

PDB-1wvx:
Crystal structures of kinase domain of DAP kinase in complex with small molecular inhibitors

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