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- ChemComp-XP2: (2R)-3-{[(R)-hydroxy({(1S,2R,3R,4R,5S,6S)-3,4,5-trihydroxy-2-(alp... -

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Basic information

EntryDatabase: PDB chemical components / ID: XP2
NameName: (2R)-3-{[(R)-hydroxy({(1S,2R,3R,4R,5S,6S)-3,4,5-trihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-undecanoyl-beta-D-mannopyranosyl)oxy]cyclohexyl}oxy)phosphoryl]oxy}-2-(octanoyloxy)propyl undecanoate

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Chemical information

Composition
Formula: C51H93O24P / Number of atoms: 169 / Formula weight: 1121.243 / Formal charge: 0
Others

8e9g

Type: non-polymer / PDB classification: HETAIN / Three letter code: XP2 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8E9G
History
Create componentAug 29, 2022
Initial releaseOct 12, 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

ACDLabs 12.01CCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC)COP(=O)(O)OC1C(OC2OC(COC(=O)CCCCCCCCCC)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
CACTVS 3.385CCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH](O)[CH](O)[CH]1O[CH]3O[CH](COC(=O)CCCCCCCCCC)[CH](O)[CH](O)[CH]3O)OC(=O)CCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCC(=O)OCC1C(C(C(C(O1)OC2C(C(C(C(C2OP(=O)(O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCC)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O[C@@H]3O[C@H](COC(=O)CCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H]3O)OC(=O)CCCCCCC
OpenEye OEToolkits 2.0.7CCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@H]2[C@H]([C@@H]([C@H]([C@H]([C@@H]2OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCC)O[C@@H]3[C@H]([C@H](C([C@H](O3)CO)O)O)O)O)O)O)O)O)O

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InChI

InChI 1.06InChI=1S/C51H93O24P/c1-4-7-10-13-15-17-20-22-25-35(53)67-29-32(70-37(55)27-24-19-12-9-6-3)30-69-76(65,66)75-49-47(73-50-45(63)40(58)38(56)33(28-52)71-50)43(61)42(60)44(62)48(49)74-51-46(64)41(59)39(57)34(72-51)31-68-36(54)26-23-21-18-16-14-11-8-5-2/h32-34,38-52,56-64H,4-31H2,1-3H3,(H,65,66)/t32-,33-,34-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48+,49+,50-,51+/m1/s1

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InChIKey

InChI 1.06QGXVEMBXLAEQBM-PUGXMYIYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R)-3-{[(R)-hydroxy({(1S,2R,3R,4R,5S,6S)-3,4,5-trihydroxy-2-(alpha-D-mannopyranosyloxy)-6-[(6-O-undecanoyl-beta-D-mannopyranosyl)oxy]cyclohexyl}oxy)phosphoryl]oxy}-2-(octanoyloxy)propyl undecanoate
OpenEye OEToolkits 2.0.7[(2~{R},3~{S},4~{S},5~{S})-6-[(1~{S},2~{S},3~{R},4~{R},5~{R},6~{S})-3-[(2~{R},3~{S},4~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-[[(2~{R})-2-octanoyloxy-3-undecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxy-4,5,6-tris(oxidanyl)cyclohexyl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl undecanoate

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PDB entries

Showing all 3 items

PDB-8e9g:
Mycobacterial respiratory complex I with both quinone positions modelled

PDB-8e9h:
Mycobacterial respiratory complex I, fully-inserted quinone

PDB-8e9i:
Mycobacterial respiratory complex I, semi-inserted quinone

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