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Q5S : Summary
Code
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Q5S
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One-letter code
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X
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Molecule name
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2-(acetylamino)-2-deoxy-1-O-[(S)-hydroxy{[(S)-hydroxy{[(2Z,6Z,10Z,14Z,18Z,22Z,26Z)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaen-1-yl]oxy}phosphoryl]oxy}phosphoryl]-alpha-D-glucopyranose
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Systematic names
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Formula
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C48 H81 N O12 P2
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Formal charge
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0
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Molecular weight
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926.104 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(/C=C(\CC[C@H]=C(C)C)C)CC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]CCC(C)=[C@H]COP(O)(=O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(C)=O |
SMILES
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CACTVS |
3.385 |
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO[P](O)(=O)O[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1NC(C)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)C)C)C)C)C)C)C |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CC\C(C)=C/CO[P](O)(=O)O[P](O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(=CCC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\CC/C(=C\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)C |
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IUPAC InChI | InChI=1S/C48H81NO12P2/c1-35(2)18-11-19-36(3)20-12-21-37(4)22-13-23-38(5)24-14-25-39(6)26-15-27-40(7)28-16-29-41(8)30-17-31-42(9)32-33-58-62(54,55)61-63(56,57)60-48-45(49-43(10)51)47(53)46(52)44(34-50)59-48/h18,20,22,24,26,28,30,32,44-48,50,52-53H,11-17,19,21,23,25,27,29,31,33-34H2,1-10H3,(H,49,51)(H,54,55)(H,56,57)/b36-20-,37-22-,38-24-,39-26-,40-28-,41-30-,42-32-/t44-,45-,46-,47-,48-/m1/s1 |
IUPAC InChI key | UHEQUFGFBDQLSB-MUZKLJMZSA-N |
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wwPDB Information |
Atom count
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144 (63 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2019-09-24
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Last modified at
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2020-01-24
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Status
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Released
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Obsoleted
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Not Assigned
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