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- ChemComp-EHD: 4-ETHYL-4-HYDROXY-1,12-DIHYDRO-4H-2-OXA-6,12A-DIAZA-DIBENZO[B,H]F... -

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Basic information

EntryDatabase: PDB chemical components / ID: EHD
NameName: 4-ethyl-4-hydroxy-1,12-dihydro-4H-2-oxa-6,12A-diaza-dibenzo[B,H]fluorene-3,13-dione
Synonyms: CAMPTOTHECIN
Commentinhibitor*YM

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Chemical information

Composition
Formula: C20H16N2O4 / Number of atoms: 42 / Formula weight: 348.352 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: EHD
History
Create componentJun 9, 2004
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / KEGG_Ligand / Metabolights / Nikkaji / 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=C1N4C(=CC2=C1COC(=O)C2(O)CC)c3nc5c(cc3C4)cccc5
CACTVS 3.341CC[C]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O
OpenEye OEToolkits 1.5.0CCC1(C2=C(COC1=O)C(=O)N3Cc4cc5ccccc5nc4C3=C2)O

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SMILES CANONICAL

CACTVS 3.341CC[C@@]1(O)C(=O)OCC2=C1C=C3N(Cc4cc5ccccc5nc34)C2=O
OpenEye OEToolkits 1.5.0CC[C@@]1(C2=C(COC1=O)C(=O)N3Cc4cc5ccccc5nc4C3=C2)O

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InChI

InChI 1.03InChI=1S/C20H16N2O4/c1-2-20(25)14-8-16-17-12(7-11-5-3-4-6-15(11)21-17)9-22(16)18(23)13(14)10-26-19(20)24/h3-8,25H,2,9-10H2,1H3/t20-/m0/s1

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InChIKey

InChI 1.03VSJKWCGYPAHWDS-FQEVSTJZSA-N

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PDB entries

Showing all 1 items

PDB-1t8i:
Human DNA Topoisomerase I (70 Kda) In Complex With The Poison Camptothecin and Covalent Complex With A 22 Base Pair DNA Duplex

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