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- ChemComp-ZQ7: 2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,2... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZQ7
NameName: 2,6-anhydro-1-deoxy-1,1-difluoro-1-[(R)-hydroxy{[(4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl]oxy}phosphoryl]-D-glycero-D-galacto-heptitol

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Chemical information

Composition
Formula: C39H77F2O8P / Number of atoms: 127 / Formula weight: 742.994 / Formal charge: 0
Others

7mxh

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZQ7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MXH
History
Create componentMay 19, 2021
Initial releaseNov 17, 2021
External linksUniChem / ChemSpider / ChEBI / 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)(OCCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)CCCCCCC)C(F)(F)C1OC(CO)C(O)C(O)C1O
CACTVS 3.385CCCCCCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)CCCO[P](O)(=O)C(F)(F)[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)(C(C1C(C(C(C(O1)CO)O)O)O)(F)F)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(F)(F)[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)(F)F)O

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InChI

InChI 1.03InChI=1S/C39H77F2O8P/c1-7-8-9-10-11-17-29(2)18-12-19-30(3)20-13-21-31(4)22-14-23-32(5)24-15-25-33(6)26-16-27-48-50(46,47)39(40,41)38-37(45)36(44)35(43)34(28-42)49-38/h29-38,42-45H,7-28H2,1-6H3,(H,46,47)/t29-,30-,31-,32-,33-,34+,35+,36-,37-,38+/m0/s1

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InChIKey

InChI 1.03WLSJJMZOYIFPGE-ICHHDKBFSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-7mxh:
CD1c with antigen analogue 3

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