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IG7 : Summary
Code
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IG7
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One-letter code
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X
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Molecule name
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[(2~{S})-3-[(2~{S})-3-azanyl-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
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Systematic names
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Formula
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C54 H104 N2 O6 S
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Formal charge
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0
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Molecular weight
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909.478 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCC(=O)N[CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(N)=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N |
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IUPAC InChI | InChI=1S/C54H104N2O6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(57)56-50(54(55)60)48-63-47-49(62-53(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-61-52(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H2,55,60)(H,56,57)/t49-,50+/m0/s1 |
IUPAC InChI key | YHUVNRUCZVBSAB-LOYCUKJKSA-N |
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wwPDB Information |
Atom count
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167 (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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2022-03-18
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Last modified at
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2022-10-05
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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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