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ALD : Summary
Code
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ALD
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One-letter code
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X
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Molecule name
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N-[(benzyloxy)carbonyl]-L-leucyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]-L-leucinamide
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Systematic names
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Formula
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C26 H43 N3 O5
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Formal charge
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0
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Molecular weight
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477.637 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(CC(C)C)CO)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C |
SMILES
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CACTVS |
3.370 |
CC(C)C[CH](CO)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)CC(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
CC(C)C[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 |
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IUPAC InChI | InChI=1S/C26H43N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,17-19,21-23,30H,12-16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1 |
IUPAC InChI key | WUJQMWDTZKIKQZ-VABKMULXSA-N |
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wwPDB Information |
Atom count
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77 (34 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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1999-07-08
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Last modified at
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2012-01-31
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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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