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- ChemComp-JB0: (6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},... -

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Basic information

EntryDatabase: PDB chemical components / ID: JB0
NameName: (6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6- ...Name: (6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione

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Chemical information

Composition
Formula: C55H74O22 / Number of atoms: 151 / Formula weight: 1087.163 / Formal charge: 0
Others

7eqf

Type: non-polymer / PDB classification: HETAIN / Three letter code: JB0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7EQF
History
Create componentMay 11, 2021
Initial releaseApr 27, 2022
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

CACTVS 3.385C[CH]1O[CH](CC[CH]1O)O[CH]2C[CH](O[CH](C)[CH]2O)O[CH]3[CH](O)C[CH](O[CH]3C)O[CH]4CC[CH](O[CH]4C)O[CH]5C[CH](O[CH](C)[CH]5O)O[CH]6[CH](O)C[CH](O[CH]6C)Oc7ccc(O)c8C(=O)C9=C([CH](O)Cc%10cc(C)cc(O)c9%10)C(=O)c78
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c1)O)C3=C(C(C2)O)C(=O)c4c(ccc(c4C3=O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)O)OC1CCC(C(O1)C)O)O)O

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SMILES CANONICAL

CACTVS 3.385C[C@@H]1O[C@H](CC[C@@H]1O)O[C@H]2C[C@@H](O[C@H](C)[C@@H]2O)O[C@H]3[C@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@H](O[C@H]4C)O[C@@H]5C[C@@H](O[C@H](C)[C@H]5O)O[C@H]6[C@H](O)C[C@@H](O[C@@H]6C)Oc7ccc(O)c8C(=O)C9=C([C@H](O)Cc%10cc(C)cc(O)c9%10)C(=O)c78
OpenEye OEToolkits 2.0.7Cc1cc2c(c(c1)O)C3=C([C@@H](C2)O)C(=O)c4c(ccc(c4C3=O)O)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C@H]([C@H](O9)C)O)O[C@H]1CC[C@@H]([C@@H](O1)C)O)O)O

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InChI

InChI 1.03InChI=1S/C55H74O22/c1-21-14-28-16-32(59)47-49(45(28)31(58)15-21)53(65)46-30(57)8-10-36(48(46)52(47)64)73-42-18-34(61)55(27(7)71-42)77-44-20-38(51(63)25(5)69-44)75-40-13-11-35(23(3)67-40)72-41-17-33(60)54(26(6)70-41)76-43-19-37(50(62)24(4)68-43)74-39-12-9-29(56)22(2)66-39/h8,10,14-15,22-27,29,32-35,37-44,50-51,54-63H,9,11-13,16-20H2,1-7H3/t22-,23-,24+,25+,26+,27+,29-,32+,33+,34+,35-,37-,38+,39-,40-,41-,42-,43-,44-,50-,51+,54+,55+/m0/s1

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InChIKey

InChI 1.03YMSZNAXJMXNNPT-HUUHVTJASA-N

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PDB entries

Showing all 1 items

PDB-7eqf:
Crystal Structure of a Transcription Factor in complex with Ligand

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