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C1Q : Summary
Code
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C1Q
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One-letter code
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X
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Molecule name
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N-{(1S,2S,3R)-1-[(alpha-D-galactopyranosyloxy)methyl]-2,3-dihydroxyheptadecyl}-10-phenyldecanamide
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Systematic names
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Formula
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C40 H71 N O9
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Formal charge
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0
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Molecular weight
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709.993 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NC(COC1OC(C(O)C(O)C1O)CO)C(O)C(O)CCCCCCCCCCCCCC)CCCCCCCCCc2ccccc2 |
SMILES
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CACTVS |
3.341 |
CCCCCCCCCCCCCC[CH](O)[CH](O)[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)NC(=O)CCCCCCCCCc2ccccc2 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCCCCCCCCCCC(C(C(COC1C(C(C(C(O1)CO)O)O)O)NC(=O)CCCCCCCCCc2ccccc2)O)O |
Canonical SMILES
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CACTVS |
3.341 |
CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCc2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCc2ccccc2)O)O |
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IUPAC InChI | InChI=1S/C40H71NO9/c1-2-3-4-5-6-7-8-9-10-13-16-22-27-33(43)36(45)32(30-49-40-39(48)38(47)37(46)34(29-42)50-40)41-35(44)28-23-17-14-11-12-15-19-24-31-25-20-18-21-26-31/h18,20-21,25-26,32-34,36-40,42-43,45-48H,2-17,19,22-24,27-30H2,1H3,(H,41,44)/t32-,33+,34+,36-,37-,38-,39+,40-/m0/s1 |
IUPAC InChI key | WQDDUOYIJXNUHJ-WVLAUNTOSA-N |
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wwPDB Information |
Atom count
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121 (50 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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2009-04-07
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Last modified at
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2020-06-17
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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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