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- ChemComp-VGP: (1R)-1,4-anhydro-6-deoxy-1-[(6R)-8-ethenyl-1,6-dihydroxy-10,12-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: VGP
NameName: (1R)-1,4-anhydro-6-deoxy-1-[(6R)-8-ethenyl-1,6-dihydroxy-10,12-dimethoxy-6H-dibenzo[c,h]chromen-4-yl]-D-galactitol
Synonyms: pregilvocarcin V

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Chemical information

Composition
Formula: C27H28O9 / Number of atoms: 64 / Formula weight: 496.506 / Formal charge: 0
Others

3pqb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: VGP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PQB
History
Create componentNov 30, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 12.01OC1C(OC(C(O)C)C1O)c5c4c3OC(O)c2cc(\C=C)cc(OC)c2c3cc(OC)c4c(O)cc5
CACTVS 3.370COc1cc(C=C)cc2[CH](O)Oc3c(cc(OC)c4c(O)ccc([CH]5O[CH]([CH](C)O)[CH](O)[CH]5O)c34)c12
OpenEye OEToolkits 1.7.0CC(C1C(C(C(O1)c2ccc(c3c2c4c(cc3OC)-c5c(cc(cc5OC)C=C)C(O4)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370COc1cc(C=C)cc2[C@H](O)Oc3c(cc(OC)c4c(O)ccc([C@H]5O[C@@H]([C@@H](C)O)[C@H](O)[C@H]5O)c34)c12
OpenEye OEToolkits 1.7.0C[C@H]([C@H]1[C@@H]([C@H]([C@H](O1)c2ccc(c3c2c4c(cc3OC)-c5c(cc(cc5OC)C=C)[C@@H](O4)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C27H28O9/c1-5-12-8-15-19(17(9-12)33-3)14-10-18(34-4)21-16(29)7-6-13(20(21)25(14)36-27(15)32)26-23(31)22(30)24(35-26)11(2)28/h5-11,22-24,26-32H,1H2,2-4H3/t11-,22-,23-,24+,26-,27-/m1/s1

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InChIKey

InChI 1.03YVGUIYUDGGDTSX-ZDRXMRRKSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1R)-1,4-anhydro-6-deoxy-1-[(6R)-8-ethenyl-1,6-dihydroxy-10,12-dimethoxy-6H-dibenzo[c,h]chromen-4-yl]-D-galactitol
OpenEye OEToolkits 1.7.0(6R)-4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]-8-ethenyl-10,12-dimethoxy-6H-naphtho[1,2-c]isochromene-1,6-diol

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PDB entries

Showing all 1 items

PDB-3pqb:
The crystal structure of pregilvocarcin in complex with GilR, an oxidoreductase that catalyzes the terminal step of gilvocarcin biosynthesis

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