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186 : Summary
Code
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186
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One-letter code
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X
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Molecule name
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[1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
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Systematic names
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Formula
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C23 H24 N2 O5
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Formal charge
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0
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Molecular weight
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408.447 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O=CC(=O)\C=C\C(NC(=O)C(NC(=O)OCc1ccccc1)Cc2ccccc2)C |
SMILES
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CACTVS |
3.341 |
C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2)C=CC(=O)C=O |
SMILES
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OpenEye OEToolkits |
1.5.0 |
CC(C=CC(=O)C=O)NC(=O)C(Cc1ccccc1)NC(=O)OCc2ccccc2 |
Canonical SMILES
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CACTVS |
3.341 |
C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2)\C=C\C(=O)C=O |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C[C@@H](\C=C\C(=O)C=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2 |
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IUPAC InChI | InChI=1S/C23H24N2O5/c1-17(12-13-20(27)15-26)24-22(28)21(14-18-8-4-2-5-9-18)25-23(29)30-16-19-10-6-3-7-11-19/h2-13,15,17,21H,14,16H2,1H3,(H,24,28)(H,25,29)/b13-12+/t17-,21+/m0/s1 |
IUPAC InChI key | NOXVWFAAXREWMI-GURWAVDKSA-N |
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wwPDB Information |
Atom count
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54 (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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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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2004-08-18
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Last modified at
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2011-06-04
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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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