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- ChemComp-TT0: [(2~{S},7~{S},11~{S},15~{S},19~{R},22~{R},26~{S},30~{R},34~{R},38... -

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Basic information

EntryDatabase: PDB chemical components / ID: TT0
NameName: [(2~{S},7~{S},11~{S},15~{S},19~{R},22~{R},26~{S},30~{R},34~{R},38~{S},43~{S},47~{S},51~{S},55~{R},58~{R},62~{S},66~{R},70~{R})-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70- ...Name: [(2~{S},7~{S},11~{S},15~{S},19~{R},22~{R},26~{S},30~{R},34~{R},38~{S},43~{S},47~{S},51~{S},55~{R},58~{R},62~{S},66~{R},70~{R})-38-(hydroxymethyl)-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methanol

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Chemical information

Composition
Formula: C86H172O6 / Number of atoms: 264 / Formula weight: 1302.282 / Formal charge: 0
Others

8dft

Type: non-polymer / PDB classification: HETAIN / Three letter code: TT0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8DFT
History
Create componentJun 23, 2022
Initial releaseMar 22, 2023
External linksUniChem / ChemSpider / PubChem / 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]1CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCO[CH](CO)COCC[CH](C)CCC1
OpenEye OEToolkits 2.0.7CC1CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(CCCC(CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCC1)C)C)C)C)C)CO)C)C)C)C)C)C)C)C)CO)C)C

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SMILES CANONICAL

CACTVS 3.385C[C@H]1CCC[C@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@@H](CO)COCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO[C@@H](CO)COCC[C@@H](C)CCC1
OpenEye OEToolkits 2.0.7C[C@H]1CCC[C@@H](CCC[C@@H](CCOC[C@@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@H](CC[C@@H](CCC[C@H](CCC[C@@H](CCC[C@@H](CCOC[C@@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CCC[C@H](CC[C@@H](CCC1)C)C)C)C)C)CO)C)C)C)C)C)C)C)C)CO)C)C

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InChI

InChI 1.06InChI=1S/C86H172O6/c1-69-29-17-33-73(5)41-25-49-81(13)57-61-89-67-85(65-87)91-63-59-83(15)52-28-44-76(8)36-20-32-72(4)40-24-48-80(12)56-54-78(10)46-22-38-70(2)30-18-34-74(6)42-26-50-82(14)58-62-90-68-86(66-88)92-64-60-84(16)51-27-43-75(7)35-19-31-71(3)39-23-47-79(11)55-53-77(9)45-21-37-69/h69-88H,17-68H2,1-16H3/t69-,70-,71-,72-,73-,74-,75+,76+,77+,78+,79+,80+,81-,82-,83+,84+,85-,86-/m0/s1

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InChIKey

InChI 1.06VMHUDYKDOMRJOK-PFTGJOHNSA-N

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PDB entries

Showing all 1 items

PDB-8dft:
Cryo-EM structure of conjugative pili from Pyrobaculum calidifontis

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