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- ChemComp-DM5: IDARUBICIN -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DM5
NameName: idarubicin / Synonyms: 4-DEMETHOXY-DAUNORUBICIN

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Chemical information

Composition
Formula: C26H27NO9 / Number of atoms: 63 / Formula weight: 497.494 / Formal charge: 0
Others

1d67

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: DM5 / Model coordinates PDB-ID: 1D67
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / Metabolights / 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=C2c1c(O)c5c(c(O)c1C(=O)c3ccccc23)CC(O)(C(=O)C)CC5OC4OC(C(O)C(N)C4)C
CACTVS 3.341C[CH]1O[CH](C[CH](N)[CH]1O)O[CH]2C[C](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(C)=O
OpenEye OEToolkits 1.5.0CC1C(C(CC(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5ccccc5C4=O)O)(C(=O)C)O)N)O

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SMILES CANONICAL

CACTVS 3.341C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]2C[C@@](O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(C)=O
OpenEye OEToolkits 1.5.0C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5ccccc5C4=O)O)(C(=O)C)O)N)O

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InChI

InChI 1.03InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

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InChIKey

InChI 1.03XDXDZDZNSLXDNA-TZNDIEGXSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranoside
OpenEye OEToolkits 1.5.0(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-oxan-2-yl]oxy-9-ethanoyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione

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PDB entries

Showing all 5 items

PDB-198d:
A TRIGONAL FORM OF THE IDARUBICIN-D(CGATCG) COMPLEX: CRYSTAL AND MOLECULAR STRUCTURE AT 2.0 ANGSTROMS RESOLUTION

PDB-1d38:
INFLUENCE OF AGLYCONE MODIFICATIONS ON THE BINDING OF ANTHRACYCLINE DRUGS TO DNA: THE MOLECULAR STRUCTURE OF IDARUBICIN AND 4-O-DEMETHYL-11-DEOXYDOXORUBICIN COMPLEXED TO D(CGATCG)

PDB-1d67:
THE MOLECULAR STRUCTURE OF AN IDARUBICIN-D(TGATCA) COMPLEX AT HIGH RESOLUTION

PDB-3arq:
Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors - complex structure with IDARUBICIN

PDB-4lb2:
X-ray study of human serum albumin complexed with idarubicin

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