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Yorodumi- ChemComp-0IT: amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-... -
+Open data
-Basic information
Entry | Database: PDB chemical components / ID: 0IT |
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Name | Name: Synonyms: CVS1578 |
-BIRD information
Type | Peptide-like / Inhibitor |
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Downloads | Molecular definition / Chemical definition / Family definition |
Synonyms |
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Annotation |
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External info | |
Family | RIGID TRIPEPTIDYL ALDEHYDE INHIBITORS amino({(4S)-4-[({(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}acetyl)amino]-5-oxopentyl}amino)methaniminium / N-(benzylsulfonyl)-L-norvalyl-N-{(1R)-2-[(3R)-1-carbamimidoylpiperidin-3-yl]-1-formylethyl}glycinamide / 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide |
-Chemical information
Composition | Formula: C20H31N6O5S / Number of atoms: 63 / Formula weight: 467.562 / Formal charge: 1 | ||||||||||||
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Others | Type: peptide-like / PDB classification: HETAIN / Three letter code: 0IT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1BA8 / Model coordinates details: not provided / Subcomponent: PMS, NVA, GLY, RGL | ||||||||||||
History |
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External links | UniChem / PubChem / ChemSpider / Wikipedia search / Google search |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Details
-SMILES
ACDLabs 12.01 | CACTVS 3.385 | OpenEye OEToolkits 1.7.5 | |
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-SMILES CANONICAL
CACTVS 3.385 | OpenEye OEToolkits 1.7.5 | |
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-InChI
InChI 1.03 |
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-InChIKey
InChI 1.03 |
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-SYSTEMATIC NAME
ACDLabs 12.01 | OpenEye OEToolkits 1.7.0 | [ | |
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-PDB entries
Showing all 1 items
PDB-1ba8:
THROMBIN INHIBITOR WITH A RIGID TRIPEPTIDYL ALDEHYDES