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- ChemComp-DXB: 1,2-HYDRO-1-OXY-3,4-HYDRO-3-(1-METHOXY-2-OXY-3,4-DIHYDROXYPENTYL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: DXB
NameName: 1,2-hydro-1-oxy-3,4-hydro-3-(1-methoxy-2-oxy-3,4-dihydroxypentyl)-8,9-dihydroxy-7-methyl-anthracene

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Chemical information

Composition
Formula: C21H24O7 / Number of atoms: 52 / Formula weight: 388.411 / Formal charge: 0
Others

1bp8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DXB / Model coordinates PDB-ID: 1BP8
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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=C(C(O)C(O)C)C(OC)C3CC(=O)c2c(cc1ccc(c(O)c1c2O)C)C3
CACTVS 3.341CO[CH]([CH]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[CH](O)[CH](C)O
OpenEye OEToolkits 1.5.0Cc1ccc2cc3c(c(c2c1O)O)C(=O)CC(C3)C(C(=O)C(C(C)O)O)OC

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SMILES CANONICAL

CACTVS 3.341CO[C@@H]([C@H]1CC(=O)c2c(O)c3c(O)c(C)ccc3cc2C1)C(=O)[C@@H](O)[C@H](C)O
OpenEye OEToolkits 1.5.0Cc1ccc2cc3c(c(c2c1O)O)C(=O)C[C@@H](C3)[C@@H](C(=O)[C@H]([C@H](C)O)O)OC

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InChI

InChI 1.03InChI=1S/C21H24O7/c1-9-4-5-11-6-12-7-13(21(28-3)20(27)18(25)10(2)22)8-14(23)15(12)19(26)16(11)17(9)24/h4-6,10,13,18,21-22,24-26H,7-8H2,1-3H3/t10-,13+,18-,21-/m0/s1

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InChIKey

InChI 1.03XBKVKSRQTHGEJA-LAHPPJGFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S)-5-deoxy-1-C-[(2R)-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-1-O-methyl-L-ribulose
OpenEye OEToolkits 1.5.0(3R)-3-[(1S,3S,4S)-3,4-dihydroxy-1-methoxy-2-oxo-pentyl]-8,9-dihydroxy-7-methyl-3,4-dihydro-2H-anthracen-1-one

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PDB entries

Showing all 1 items

PDB-1bp8:
4:2:1 mithramycin:Mg++:d(ACCCGGGT)2 complex

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