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- ChemComp-809: 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 809
NameName: 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione

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Chemical information

Composition
Formula: C19H15ClN2O3 / Number of atoms: 40 / Formula weight: 354.787 / Formal charge: 0
Others

3cr0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 809 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3CR0
History
Create componentApr 9, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / DrugBank / 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 10.04Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(cc3CCO)C
CACTVS 3.341Cn1cc(CCO)c2c1cc(c3ccccc3Cl)c4C(=O)NC(=O)c24
OpenEye OEToolkits 1.5.0Cn1cc(c2c1cc(c3c2C(=O)NC3=O)c4ccccc4Cl)CCO

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SMILES CANONICAL

CACTVS 3.341Cn1cc(CCO)c2c1cc(c3ccccc3Cl)c4C(=O)NC(=O)c24
OpenEye OEToolkits 1.5.0Cn1cc(c2c1cc(c3c2C(=O)NC3=O)c4ccccc4Cl)CCO

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InChI

InChI 1.03InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)

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InChIKey

InChI 1.03WHMQZCPGFZBLBG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.044-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione
OpenEye OEToolkits 1.5.04-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-pyrrolo[3,4-e]indole-1,3-dione

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PDB entries

Showing all 1 items

PDB-3cr0:
Wee1 kinase complex with inhibitor PD259_809

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