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UED : Summary
Code
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UED
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One-letter code
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X
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Molecule name
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N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
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Synonyms
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GC373 bound form, GC376 bound form
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Systematic names
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Formula
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C21 H31 N3 O5
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Formal charge
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0
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Molecular weight
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405.488 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
C(OC(=O)NC(C(NC(CO)CC1C(NCC1)=O)=O)CC(C)C)c2ccccc2 |
SMILES
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CACTVS |
3.385 |
CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CO)C[CH]2CCNC2=O |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCc2ccccc2 |
Canonical SMILES
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CACTVS |
3.385 |
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2 |
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IUPAC InChI | InChI=1S/C21H31N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,14,16-18,25H,8-13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1 |
IUPAC InChI key | JUCVXDDMQHPCKT-BZSNNMDCSA-N |
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wwPDB Information |
Atom count
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60 (29 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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2020-05-11
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Last modified at
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2021-11-02
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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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