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EC6 : Summary
Code
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EC6
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One-letter code
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X
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Molecule name
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N-hexanoyl-L-valyl-N~1~-[(4S,5S,6R)-5-hydroxy-2,6-dimethyloctan-4-yl]-N~5~,N~5~-dimethyl-L-glutamamide
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Systematic names
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Formula
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C28 H54 N4 O5
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Formal charge
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0
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Molecular weight
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526.752 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=C(NC(C(O)C(CC)C)CC(C)C)C(NC(=O)C(NC(=O)CCCCC)C(C)C)CCC(=O)N(C)C |
SMILES
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CACTVS |
3.385 |
CCCCCC(=O)N[CH](C(C)C)C(=O)N[CH](CCC(=O)N(C)C)C(=O)N[CH](CC(C)C)[CH](O)[CH](C)CC |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CCCCCC(=O)NC(C(C)C)C(=O)NC(CCC(=O)N(C)C)C(=O)NC(CC(C)C)C(C(C)CC)O |
Canonical SMILES
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CACTVS |
3.385 |
CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](C)CC |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@@H](CC(C)C)[C@H]([C@H](C)CC)O |
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IUPAC InChI | InChI=1S/C28H54N4O5/c1-10-12-13-14-23(33)31-25(19(5)6)28(37)29-21(15-16-24(34)32(8)9)27(36)30-22(17-18(3)4)26(35)20(7)11-2/h18-22,25-26,35H,10-17H2,1-9H3,(H,29,37)(H,30,36)(H,31,33)/t20-,21+,22+,25+,26+/m1/s1 |
IUPAC InChI key | BFKSFYOCNVYLSG-DGTHGUPJSA-N |
Has sub-components |
6NA
,
27W
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wwPDB Information |
Atom count
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91 (37 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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peptide-like
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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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2013-09-06
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Last modified at
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2024-09-27
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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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