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- ChemComp-0KV: 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0KV
NameName: 2-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide
Synonyms: CVS1695

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Function: inhibitor of Thrombin, EC: 3.4.21.5EC: inhibitor of Thrombin, EC: 3.4.21.5 / Info source: PubMed: 9724521
  • Function: inhibitor or Trypsin, EC: 3.4.21.4EC: inhibitor or Trypsin, EC: 3.4.21.4 / Info source: PubMed: 9724521
FamilyRIGID 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

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Chemical information

Composition
Formula: C23H34N6O5S / Number of atoms: 69 / Formula weight: 506.618 / Formal charge: 0
Others

1ca8

PMS

NVA

GLY

3GA

Type: peptide-like / PDB classification: HETAIN / Three letter code: 0KV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1CA8 / Subcomponent: PMS, NVA, GLY, 3GA
History
Create componentJun 25, 2010
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01O=C(NC(C=O)CC1CCCN(C(=[N@H])N)C1)CN3C(=O)C(NS(=O)(=O)Cc2ccccc2)CCC3
CACTVS 3.370NC(=N)N1CCC[CH](C[CH](NC(=O)CN2CCC[CH](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1
OpenEye OEToolkits 1.7.0c1ccc(cc1)CS(=O)(=O)NC2CCCN(C2=O)CC(=O)NC(CC3CCCN(C3)C(=N)N)C=O

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SMILES CANONICAL

CACTVS 3.370NC(=N)N1CCC[C@@H](C[C@H](NC(=O)CN2CCC[C@H](N[S](=O)(=O)Cc3ccccc3)C2=O)C=O)C1
OpenEye OEToolkits 1.7.0[H]/N=C(\N)/N1CCC[C@H](C1)C[C@@H](C=O)NC(=O)CN2CCC[C@@H](C2=O)NS(=O)(=O)Cc3ccccc3

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InChI

InChI 1.03InChI=1S/C23H34N6O5S/c24-23(25)29-11-4-8-18(13-29)12-19(15-30)26-21(31)14-28-10-5-9-20(22(28)32)27-35(33,34)16-17-6-2-1-3-7-17/h1-3,6-7,15,18-20,27H,4-5,8-14,16H2,(H3,24,25)(H,26,31)/t18-,19-,20-/m0/s1

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InChIKey

InChI 1.03DATYERRDSFNBDN-UFYCRDLUSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-{(3S)-3-[(benzylsulfonyl)amino]-2-oxopiperidin-1-yl}-N-{(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxopropan-2-yl}acetamide
OpenEye OEToolkits 1.7.0N-[(2S)-1-[(3S)-1-carbamimidoylpiperidin-3-yl]-3-oxo-propan-2-yl]-2-[(3S)-2-oxo-3-(phenylmethylsulfonylamino)piperidin-1-yl]ethanamide

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PDB entries

Showing all 2 items

PDB-1ca8:
Thrombin inhibitors with rigid tripeptidyl aldehydes

PDB-1yyy:
Trypsin inhibitors with rigid tripeptidyl aldehydes

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