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- ChemComp-DM8: 2'-BROMO-4'-EPIDAUNORUBICIN -

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Basic information

EntryDatabase: PDB chemical components / ID: DM8
NameName: 2'-bromo-4'-epidaunorubicin
Synonyms: WP401; DAUNOMYCIN DERIVATIVE; DAUNORUBICIN DERIVATIVE

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Chemical information

Composition
Formula: C27H28BrNO10 / Number of atoms: 67 / Formula weight: 606.416 / Formal charge: 0
Others

288d

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: DM8 / Model coordinates PDB-ID: 288D
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / Nikkaji / PubChem / 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)c3cccc(OC)c23)CC(O)(C(=O)C)CC5OC4OC(C(O)C(N)C4Br)C
CACTVS 3.341COc1cccc2C(=O)c3c(O)c4C[C](O)(C[CH](O[CH]5O[CH](C)[CH](O)[CH](N)[CH]5Br)c4c(O)c3C(=O)c12)C(C)=O
OpenEye OEToolkits 1.5.0CC1C(C(C(C(O1)OC2CC(Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)Br)N)O

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SMILES CANONICAL

CACTVS 3.341COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](N)[C@H]5Br)c4c(O)c3C(=O)c12)C(C)=O
OpenEye OEToolkits 1.5.0C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)C)O)Br)N)O

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InChI

InChI 1.03InChI=1S/C27H28BrNO10/c1-9-21(31)20(29)19(28)26(38-9)39-14-8-27(36,10(2)30)7-12-16(14)25(35)18-17(23(12)33)22(32)11-5-4-6-13(37-3)15(11)24(18)34/h4-6,9,14,19-21,26,31,33,35-36H,7-8,29H2,1-3H3/t9-,14-,19+,20-,21-,26-,27-/m0/s1

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InChIKey

InChI 1.03RNTSDANIDLGPLQ-VQBVCDDFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 6 items

PDB-276d:
SUBSTITUTIONS AT C2' OF DAUNOSAMINE IN THE ANTICANCER DAUNORUBICIN ALTER ITS DNA-BINDING SEQUENCE SPECIFICITY

PDB-277d:
SUBSTITUTIONS AT C2' OF DAUNOSAMINE IN THE ANTICANCER DAUNORUBICIN ALTER ITS DNA-BINDING SEQUENCE SPECIFICITY

PDB-278d:
SUBSTITUTIONS AT C2' OF DAUNOSAMINE IN THE ANTICANCER DAUNORUBICIN ALTER ITS DNA-BINDING SEQUENCE SPECIFICITY

PDB-288d:
SUBSTITUTIONS AT C2' OF DAUNOSAMINE IN THE ANTICANCER DAUNORUBICIN ALTER ITS DNA-BINDING SEQUENCE SPECIFICITY

PDB-380d:
BINDING OF THE MODIFIED DAUNORUBICIN WP401 ADJACENT TO A T-G BASE PAIR INDUCES THE REVERSE WATSON-CRICK CONFORMATION: CRYSTAL STRUCTURES OF THE WP401-TGGCCG AND WP401-CGG[BR5C]CG COMPLEXES

PDB-381d:
BINDING OF THE MODIFIED DAUNORUBICIN WP401 ADJACENT TO A T-G BASE PAIR INDUCES THE REVERSE WATSON-CRICK CONFORMATION: CRYSTAL STRUCTURES OF THE WP401-TGGCCG AND WP401-CGG[BR5C]CG COMPLEXES

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