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0I5 : Summary
Code
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0I5
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One-letter code
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X
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Molecule name
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N-[(3S)-1-fluoro-2-oxo-5-phenylpentan-3-yl]-N~2~-(morpholin-4-ylcarbonyl)-L-leucinamide
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Systematic names
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Formula
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C22 H32 F N3 O4
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Formal charge
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0
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Molecular weight
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421.506 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)NC(C(=O)CF)CCc1ccccc1)CC(C)C)N2CCOCC2 |
SMILES
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CACTVS |
3.370 |
CC(C)C[CH](NC(=O)N1CCOCC1)C(=O)N[CH](CCc2ccccc2)C(=O)CF |
SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)CC(C(=O)NC(CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2 |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc2ccccc2)C(=O)CF |
Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CC(C)C[C@@H](C(=O)N[C@@H](CCc1ccccc1)C(=O)CF)NC(=O)N2CCOCC2 |
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IUPAC InChI | InChI=1S/C22H32FN3O4/c1-16(2)14-19(25-22(29)26-10-12-30-13-11-26)21(28)24-18(20(27)15-23)9-8-17-6-4-3-5-7-17/h3-7,16,18-19H,8-15H2,1-2H3,(H,24,28)(H,25,29)/t18-,19-/m0/s1 |
IUPAC InChI key | DKMMRKMNRYVVBC-OALUTQOASA-N |
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wwPDB Information |
Atom count
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62 (30 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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2008-09-14
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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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