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- ChemComp-824: 9-HYDROXY-4-PHENYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE -

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Basic information

EntryDatabase: PDB chemical components / ID: 824
NameName: 9-hydroxy-4-phenylpyrrolo[3,4-C]carbazole-1,3(2H,6H)-dione
Synonyms: 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE

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Chemical information

Composition
Formula: C20H12N2O3 / Number of atoms: 37 / Formula weight: 328.321 / Formal charge: 0
Others

1x8b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 824 / Model coordinates PDB-ID: 1X8B
History
Create componentAug 25, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / DrugBank / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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=C5c4c2c1cc(O)ccc1nc2cc(c3ccccc3)c4C(=O)N5
CACTVS 3.341Oc1ccc2[nH]c3cc(c4ccccc4)c5C(=O)NC(=O)c5c3c2c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc3c(c4cc(ccc4[nH]3)O)c5c2C(=O)NC5=O

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SMILES CANONICAL

CACTVS 3.341Oc1ccc2[nH]c3cc(c4ccccc4)c5C(=O)NC(=O)c5c3c2c1
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2cc3c(c4cc(ccc4[nH]3)O)c5c2C(=O)NC5=O

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InChI

InChI 1.03InChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)

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InChIKey

InChI 1.03IAUZTOZLTFSMIE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.049-hydroxy-4-phenylpyrrolo[3,4-c]carbazole-1,3(2H,6H)-dione
OpenEye OEToolkits 1.5.09-hydroxy-4-phenyl-6H-pyrrolo[3,4-c]carbazole-1,3-dione

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PDB entries

Showing all 3 items

PDB-1x8b:
Structure of human Wee1A kinase: kinase domain complexed with inhibitor PD0407824

PDB-2x7f:
Crystal structure of the kinase domain of human Traf2- and Nck- interacting Kinase with Wee1Chk1 inhibitor

PDB-4c58:
Structure of GAK kinase in complex with nanobody (NbGAK_4)

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