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- ChemComp-5J7: 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5J7
NameName: 5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside

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Chemical information

Composition
Formula: C36H36O20 / Number of atoms: 92 / Formula weight: 788.659 / Formal charge: 0
Others

5e0f

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5J7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5E0F
History
Create componentSep 29, 2015
Modify formulaOct 15, 2015
Modify nameOct 15, 2015
Initial releaseSep 7, 2016
External linksUniChem / ChemSpider / BindingDB / ChEBI / 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 12.01c1c(c(O)c(O)cc1C=3Oc2cc(O)cc(O)c2C(=O)C=3OC4OC(C)C(C(C4OC5OC(C(C(C5O)O)O)COC(\C=C\c6cc(O)c(O)cc6)=O)O)O)O
CACTVS 3.385C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)[CH](O[CH]5O[CH](COC(=O)C=Cc6ccc(O)c(O)c6)[CH](O)[CH](O)[CH]5O)[CH](O)[CH]1O
OpenEye OEToolkits 1.9.2CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4cc(c(c(c4)O)O)O)OC5C(C(C(C(O5)COC(=O)C=Cc6ccc(c(c6)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4cc(O)c(O)c(O)c4)[C@H](O[C@@H]5O[C@H](COC(=O)\C=C\c6ccc(O)c(O)c6)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.9.2C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4cc(c(c(c4)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)/C=C/c6ccc(c(c6)O)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C36H36O20/c1-12-25(44)30(49)34(56-35-31(50)29(48)27(46)22(54-35)11-51-23(43)5-3-13-2-4-16(38)17(39)6-13)36(52-12)55-33-28(47)24-18(40)9-15(37)10-21(24)53-32(33)14-7-19(41)26(45)20(42)8-14/h2-10,12,22,25,27,29-31,34-42,44-46,48-50H,11H2,1H3/b5-3+/t12-,22+,25-,27+,29-,30+,31+,34+,35-,36-/m0/s1

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InChIKey

InChI 1.03YHIHWLPOKDIYGF-ZLGVOOGTSA-N

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SYSTEMATIC NAME

ACDLabs 12.015,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)-4H-chromen-3-yl 6-deoxy-2-O-{6-O-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl}-alpha-L-mannopyranoside
OpenEye OEToolkits 1.9.2[(2R,3S,4S,5R,6S)-6-[(2S,3R,4R,5R,6S)-2-[5,7-bis(oxidanyl)-4-oxidanylidene-2-[3,4,5-tris(oxidanyl)phenyl]chromen-3-yl]oxy-6-methyl-4,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate

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PDB entries

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PDB-5e0f:
Human pancreatic alpha-amylase in complex with mini-montbretin A

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