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- ChemComp-3O8: 1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)an... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3O8
NameName: 1-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione

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Chemical information

Composition
Formula: C18H19N3O5 / Number of atoms: 45 / Formula weight: 357.361 / Formal charge: 0
Others

4rc2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3O8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4RC2
History
Create componentSep 29, 2014
Initial releaseMar 18, 2015
External linksUniChem / ChemSpider / 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 12.01O=C2c1c(c(NCCNCCO)ccc1N)C(=O)c3c2c(O)ccc3O
CACTVS 3.385Nc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
OpenEye OEToolkits 1.7.6c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO

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SMILES CANONICAL

CACTVS 3.385Nc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12
OpenEye OEToolkits 1.7.6c1cc(c2c(c1N)C(=O)c3c(ccc(c3C2=O)O)O)NCCNCCO

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InChI

InChI 1.03InChI=1S/C18H19N3O5/c19-9-1-2-10(21-6-5-20-7-8-22)14-13(9)17(25)15-11(23)3-4-12(24)16(15)18(14)26/h1-4,20-24H,5-8,19H2

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InChIKey

InChI 1.03NBSLQRRHRCDIHJ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-amino-5,8-dihydroxy-4-({2-[(2-hydroxyethyl)amino]ethyl}amino)anthracene-9,10-dione
OpenEye OEToolkits 1.7.61-azanyl-4-[2-(2-hydroxyethylamino)ethylamino]-5,8-bis(oxidanyl)anthracene-9,10-dione

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PDB entries

Showing all 1 items

PDB-4rc2:
Crystal structure of Ser/Thr kinase Pim1 in complex with Mitoxantrone derivatives

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