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0DS : Summary
Code
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0DS
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One-letter code
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X
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Molecule name
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N-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}-L-leucyl-L-phenylalaninamide
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Systematic names
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Formula
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C23 H36 N4 O5
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Formal charge
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0
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Molecular weight
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448.556 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=C(NO)CC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(C)C)CC(C)C |
SMILES
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CACTVS |
3.341 |
CC(C)C[CH](CC(=O)NO)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccccc1)C(N)=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)CC(CC(=O)NO)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)N |
Canonical SMILES
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CACTVS |
3.341 |
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N |
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IUPAC InChI | InChI=1S/C23H36N4O5/c1-14(2)10-17(13-20(28)27-32)22(30)26-19(11-15(3)4)23(31)25-18(21(24)29)12-16-8-6-5-7-9-16/h5-9,14-15,17-19,32H,10-13H2,1-4H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,28)/t17-,18+,19+/m1/s1 |
IUPAC InChI key | HLSQLCOADIMQBK-QYZOEREBSA-N |
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wwPDB Information |
Atom count
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68 (32 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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2008-11-10
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Last modified at
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2021-03-01
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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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