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- ChemComp-83H: 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6... -

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Basic information

EntryDatabase: PDB chemical components / ID: 83H
NameName: 8-ethyl-3,10,10-trimethyl-4,5,6,8,10,12-hexahydropyrazolo[4',3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indol-9(1H)-one
Synonyms: 8-Ethyl-2,5,6,12-tetrahydro-3,10,10-trimethyl-9-oxo-pyrazolo[4'3':6,7]cyclohepta[1,2-b]pyrrolo[2,3-f]indole

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Chemical information

Composition
Formula: C21H24N4O / Number of atoms: 50 / Formula weight: 348.441 / Formal charge: 0
Others

3coh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 83H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3COH
History
Create componentApr 2, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 10.04O=C3N(c2cc1c5c(nc1cc2C3(C)C)c4nnc(c4CCC5)C)CC
CACTVS 3.341CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[nH]c45)c3cc12
OpenEye OEToolkits 1.5.0CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c-4c3CCCc5c4[nH]nc5C

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SMILES CANONICAL

CACTVS 3.341CCN1C(=O)C(C)(C)c2cc3[nH]c4c(CCCc5c(C)n[nH]c45)c3cc12
OpenEye OEToolkits 1.5.0CCN1c2cc3c(cc2C(C1=O)(C)C)[nH]c-4c3CCCc5c4[nH]nc5C

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InChI

InChI 1.03InChI=1S/C21H24N4O/c1-5-25-17-9-14-13-8-6-7-12-11(2)23-24-19(12)18(13)22-16(14)10-15(17)21(3,4)20(25)26/h9-10,22H,5-8H2,1-4H3,(H,23,24)

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InChIKey

InChI 1.03AOMMPEGZDRAGRC-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3coh:
Crystal structure of Aurora-A in complex with a pentacyclic inhibitor

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