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- ChemComp-V7B: [(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: V7B
NameName: [(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12- ...Name: [(2~{S})-3-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-5-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]oxy-2-(12-methyltridecanoyloxy)propyl] 12-methyltridecanoate

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Chemical information

Composition
Formula: C43H80O15 / Number of atoms: 138 / Formula weight: 837.086 / Formal charge: 0
Others

7o0w

Type: non-polymer / PDB classification: HETAIN / Three letter code: V7B / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7O0W
History
Create componentApr 21, 2021
Initial releaseMar 2, 2022
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 3.385CC(C)CCCCCCCCCCC(=O)OC[CH](CO[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCC(C)C
OpenEye OEToolkits 2.0.7CC(C)CCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)OC(=O)CCCCCCCCCCC(C)C

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SMILES CANONICAL

CACTVS 3.385CC(C)CCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCC(C)C
OpenEye OEToolkits 2.0.7CC(C)CCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)OC(=O)CCCCCCCCCCC(C)C

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InChI

InChI 1.03InChI=1S/C43H80O15/c1-29(2)21-17-13-9-5-7-11-15-19-23-34(46)53-27-31(55-35(47)24-20-16-12-8-6-10-14-18-22-30(3)4)28-54-42-40(52)38(50)41(33(26-45)57-42)58-43-39(51)37(49)36(48)32(25-44)56-43/h29-33,36-45,48-52H,5-28H2,1-4H3/t31-,32-,33-,36-,37+,38-,39-,40-,41-,42-,43-/m1/s1

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InChIKey

InChI 1.03FZSILUNLAKMVHD-KBRRZRKCSA-N

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PDB entries

Showing all 4 items

PDB-7o0u:
Cryo-EM structure (model_1a) of the RC-dLH complex from Gemmatimonas phototrophica at 2.4 A

PDB-7o0v:
Cryo-EM structure (model_2a) of the RC-dLH complex from Gemmatimonas phototrophica at 2.5 A

PDB-7o0w:
Cryo-EM structure of the RC-dLH complex (model_1b) from Gemmatimonas phototrophica at 2.47 A

PDB-7o0x:
Cryo-EM structure (model_2b) of the RC-dLH complex from Gemmatimonas phototrophica at 2.44 A

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