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- ChemComp-15U: (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinol... -

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Basic information

EntryDatabase: PDB chemical components / ID: 15U
NameName: (2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic
Synonyms: S-argatroban

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
  • Pharmacological action: Thrombin inhibitor, platelet aggregation inhibitor / Info source: PubChem
External info
FamilyArgatroban

Argatroban / S-argatroban

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Chemical information

Composition
Formula: C23H36N6O5S / Number of atoms: 71 / Formula weight: 508.634 / Formal charge: 0
Others

4hfp

15Y

ARG

MCP

Type: peptide-like / PDB classification: HETAIN / Three letter code: 15U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HFP / Subcomponent: 15Y, ARG, MCP
History
Create componentOct 16, 2012
Initial releaseMar 13, 2013
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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(N1C(C(=O)O)CC(C)CC1)C(NS(=O)(=O)c3cccc2c3NCC(C)C2)CCCNC(=[N@H])N
CACTVS 3.370C[CH]1CCN([CH](C1)C(O)=O)C(=O)[CH](CCCNC(N)=N)N[S](=O)(=O)c2cccc3C[CH](C)CNc23
OpenEye OEToolkits 1.7.6CC1CCN(C(C1)C(=O)O)C(=O)C(CCCNC(=N)N)NS(=O)(=O)c2cccc3c2NCC(C3)C

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1CCN([C@H](C1)C(O)=O)C(=O)[C@H](CCCNC(N)=N)N[S](=O)(=O)c2cccc3C[C@H](C)CNc23
OpenEye OEToolkits 1.7.6[H]/N=C(\N)/NCCC[C@@H](C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c2cccc3c2NC[C@H](C3)C

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InChI

InChI 1.03InChI=1S/C23H36N6O5S/c1-14-8-10-29(18(12-14)22(31)32)21(30)17(6-4-9-26-23(24)25)28-35(33,34)19-7-3-5-16-11-15(2)13-27-20(16)19/h3,5,7,14-15,17-18,27-28H,4,6,8-13H2,1-2H3,(H,31,32)(H4,24,25,26)/t14-,15+,17+,18-/m1/s1

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InChIKey

InChI 1.03KXNPVXPOPUZYGB-MXSMSXNCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,4R)-4-methyl-1-(N~2~-{[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonyl}-L-arginyl)piperidine-2-carboxylic acid
OpenEye OEToolkits 1.7.6(2R,4R)-1-[(2S)-5-carbamimidamido-2-[[(3S)-3-methyl-1,2,3,4-tetrahydroquinolin-8-yl]sulfonylamino]pentanoyl]-4-methyl-piperidine-2-carboxylic acid

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PDB entries

Showing all 2 items

PDB-4hfp:
Structure of thrombin mutant S195a bound to the active site inhibitor argatroban

PDB-4rn6:
Structure of prethrombin-2 mutant s195a bound to the active site inhibitor argatroban

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