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- ChemComp-CH0: 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bi... -

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Basic information

EntryDatabase: PDB chemical components / ID: CH0
NameName: 2-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bis{2-[(4-O-alpha-D-glucopyranosyl-beta-D-glucopyranosyl)oxy]ethoxy}cholan-7-yl]oxy}ethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
Synonyms: 3,7,12-tris[(-D-maltopyranosyl)ethyloxy]cholane

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Chemical information

Composition
Formula: C66H114O36 / Number of atoms: 216 / Formula weight: 1483.59 / Formal charge: 0
Others

3kw4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CH0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KW4
History
Create componentMar 6, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / 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 12.01OCC%10OC(OC1C(O)C(O)C(OC1CO)OCCOC7CCC8(C)C4CC(OCCOC3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO)C9(C)C(C4C(OCCOC6OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C(O)C6O)CC8C7)CCC9C(C)CCC)C(O)C(O)C%10O
CACTVS 3.370CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](C[CH]4C[CH](CC[C]4(C)[CH]3C[CH](OCCO[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)[C]12C)OCCO[CH]7O[CH](CO)[CH](O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O)[CH](O)[CH]7O)OCCO[CH]9O[CH](CO)[CH](O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O)[CH](O)[CH]9O
OpenEye OEToolkits 1.7.0CCCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OCCOC5C(C(C(C(O5)CO)OC6C(C(C(C(O6)CO)O)O)O)O)O)C)OCCOC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)O)O)O)OCCOC9C(C(C(C(O9)CO)OC1C(C(C(C(O1)CO)O)O)O)O)O)C

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SMILES CANONICAL

CACTVS 3.370CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OCCO[C@@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@]12C)OCCO[C@@H]7O[C@H](CO)[C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)OCCO[C@@H]9O[C@H](CO)[C@@H](O[C@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O
OpenEye OEToolkits 1.7.0CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OCCO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)C)OCCO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)OCCO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)C

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InChI

InChI 1.03InChI=1S/C66H114O36/c1-5-6-26(2)29-7-8-30-40-31(19-39(66(29,30)4)90-13-16-93-61-55(87)49(81)58(38(25-72)99-61)102-64-52(84)46(78)43(75)35(22-69)96-64)65(3)10-9-28(88-11-14-91-59-53(85)47(79)56(36(23-70)97-59)100-62-50(82)44(76)41(73)33(20-67)94-62)17-27(65)18-32(40)89-12-15-92-60-54(86)48(80)57(37(24-71)98-60)101-63-51(83)45(77)42(74)34(21-68)95-63/h26-64,67-87H,5-25H2,1-4H3/t26-,27+,28-,29-,30+,31+,32-,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46+,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65+,66-/m1/s1

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InChIKey

InChI 1.03YGUVIEOMNBFSRV-GLUVFYGUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{[(3alpha,5alpha,7alpha,8alpha,10alpha,12alpha,17alpha)-3,12-bis(2-{[4-O-(alpha-D-glucopyranosyl)-beta-D-glucopyranosyl]oxy}ethoxy)cholan-7-yl]oxy}ethyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
OpenEye OEToolkits 1.7.0(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[2-[[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-bis[2-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-oxan-2-yl]oxyethoxy]-10,13-dimethyl-17-[(2R)-pentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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PDB entries

Showing all 1 items

PDB-3kw4:
Crystal structure of cytochrome 2B4 in complex with the anti-platelet drug ticlopidine

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