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- ChemComp-ZQ4: 2,6-anhydro-1-deoxy-1-[(S)-hydroxy{[(4R,8S,12R,16R,20S)-4,8,12,16... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZQ4
NameName: 2,6-anhydro-1-deoxy-1-[(S)-hydroxy{[(4R,8S,12R,16R,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol

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Chemical information

Composition
Formula: C39H79O8P / Number of atoms: 127 / Formula weight: 707.014 / Formal charge: 0
Others

7mxf

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZQ4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MXF
History
Create componentMay 19, 2021
Initial releaseNov 17, 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 12.01OP(=O)(CC1OC(CO)C(O)C(O)C1O)OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC
CACTVS 3.385CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCO[P](O)(=O)C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7CCCCCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCOP(=O)(CC1C(C(C(C(O1)CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCO[P](O)(=O)C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7CCCCCCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCOP(=O)(C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C39H79O8P/c1-7-8-9-10-11-17-30(2)18-12-19-31(3)20-13-21-32(4)22-14-23-33(5)24-15-25-34(6)26-16-27-46-48(44,45)29-36-38(42)39(43)37(41)35(28-40)47-36/h30-43H,7-29H2,1-6H3,(H,44,45)/t30-,31+,32+,33-,34+,35+,36-,37+,38+,39-/m0/s1

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InChIKey

InChI 1.03LLTWLOYZJCWIOT-JWDSMAJRSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,6-anhydro-1-deoxy-1-[(S)-hydroxy{[(4R,8S,12R,16R,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol
OpenEye OEToolkits 2.0.7[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(4~{R},8~{S},12~{R},16~{R},20~{S})-4,8,12,16,20-pentamethylheptacosoxy]phosphinic acid

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PDB entries

Showing all 1 items

PDB-7mxf:
CD1c with antigen analogue 2

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