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7LP : Summary
Code
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7LP
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One-letter code
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X
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Molecule name
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(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-(6-phenylhexyl)-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide
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Systematic names
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Formula
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C34 H58 N2 O10
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Formal charge
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0
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Molecular weight
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654.832 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(CCCCC)CC(=O)NC(COC1OC(C(O)C(O)C1O)CO)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O |
SMILES
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CACTVS |
3.385 |
CCCCCCCC(=O)N[CH](CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)[CH](O)[CH](O)CCCC(=O)NCCCCCCc2ccccc2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCCCCCC(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(C(CCCC(=O)NCCCCCCc2ccccc2)O)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCC(=O)NCCCCCCc2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CCCCCCCC(=O)NC(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCC(=O)NCCCCCCc2ccccc2)O)O |
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IUPAC InChI | InChI=1S/C34H58N2O10/c1-2-3-4-5-12-19-29(40)36-25(23-45-34-33(44)32(43)31(42)27(22-37)46-34)30(41)26(38)18-14-20-28(39)35-21-13-7-6-9-15-24-16-10-8-11-17-24/h8,10-11,16-17,25-27,30-34,37-38,41-44H,2-7,9,12-15,18-23H2,1H3,(H,35,39)(H,36,40)/t25-,26+,27+,30-,31-,32-,33+,34-/m0/s1 |
IUPAC InChI key | GAPCJLRKOKSZTA-RMRXMYJTSA-N |
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wwPDB Information |
Atom count
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104 (46 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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2016-11-14
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Last modified at
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2017-09-15
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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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