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- BIRD-PRD_000616: 3-cyclohexyl-D-alanyl-L-prolyl-N~2~-methyl-L-arginine -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000616
StatusStatus: REF ONLY
Name3-cyclohexyl-D-alanyl-L-prolyl-N~2~-methyl-L-arginine

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BIRD information

TypePeptide-like / Thrombin 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: 11884127
Familypeptide-like serine protease inhibitor with central Proline residue

(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide / (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide / N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide ...(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide / (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide / N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide / N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide / N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide / 1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide / D-leucyl-N-(3-chlorobenzyl)-L-prolinamide / D-phenylalanyl-N-(3-chlorobenzyl)-L-prolinamide / 1-butanoyl-N-(4-carbamimidoylbenzyl)-L-prolinamide / N-(4-carbamimidoylbenzyl)-1-(4-methylpentanoyl)-L-prolinamide / N-(4-carbamimidoylbenzyl)-1-(3-phenylpropanoyl)-L-prolinamide / 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide / D-leucyl-N-(4-carbamimidoylbenzyl)-L-prolinamide / D-phenylalanyl-N-{4-[amino(iminio)methyl]benzyl}-L-prolinamide / beta-phenyl-D-phenylalanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide / D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide / (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentyloxy)ethanoyl)pyrrolidine-2-carboxamide / (S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexyloxy)ethanoyl)pyrrolidine-2-carboxamide / (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclopentylpropanoyl)pyrrolidine-2-carboxamide / (S)-N-(4-carbamimidoylbenzyl)-1-(3-cyclohexylpropanoyl)pyrrolidine-2-carboxamide / D-phenylalanyl-N-(3-methylbenzyl)-L-prolinamide / D-phenylalanyl-N-benzyl-L-prolinamide / 3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide / N-acetyl-3-cyclohexyl-D-alanyl-N-(3-chlorobenzyl)-L-prolinamide / N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-({4-[(E)-amino(imino)methyl]-1,3-thiazol-2-yl}methyl)-L-prolinamide / N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-({5-[(E)-amino(imino)methyl]thien-2-yl}methyl)-L-prolinamide / 3-cyclohexyl-D-alanyl-L-prolyl-N~2~-methyl-L-arginine / D-PHENYLALANYL-N-[(1-METHYLPYRIDINIUM-3-YL)METHYL]-L-PROLINAMIDE / D-PHENYLALANYL-N-[(1-METHYLPYRIDINIUM-4-YL)METHYL]-L-PROLINAMIDE / D-PHENYLALANYL-N-[(4-CHLORO-1-METHYLPYRIDINIUM-3-YL)METHYL]-L-PROLINAMIDE / D-PHENYLALANYL-N-[(4-CHLORO-1-METHYLPYRIDINIUM-2-YL)METHYL]-L-PROLINAMIDE / D-PHENYLALANYL-N-(PYRIDIN-3-YLMETHYL)-L-PROLINAMIDE / D-PHENYLALANYL-N-[(4-CHLOROPYRIDIN-3-YL)METHYL]-L-PROLINAMIDE / D-PHENYLALANYL-N-[(4-CHLOROPYRIDIN-2-YL)METHYL]-L-PROLINAMIDE / D-PHENYLALANYL-N-(PYRIDIN-2-YLMETHYL)-L-PROLINAMIDE / D-PHENYLALANYL-N-(PYRIDIN-4-YLMETHYL)-L-PROLINAMIDE / D-PHENYLALANYL-N-[(1-METHYLPYRIDINIUM-2-YL)METHYL]-L-PROLINAMIDE / N-(METHYLSULFONYL)-D-PHENYLALANYL-N-[(1-CARBAMIMIDOYLPIPERIDIN-4-YL)METHYL]-L-PROLINAMIDE / RWJ-30353 / RWJ-51438

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Chemical information

Composition
Formula: C21H38N6O4 / Formula weight: 438.564
OthersType: peptide-like
History
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(N(C(C(=O)O)CCCNC(=[N@H])N)C)C2N(C(=O)C(N)CC1CCCCC1)CCC2
CACTVS 3.370CN([CH](CCCNC(N)=N)C(O)=O)C(=O)[CH]1CCCN1C(=O)[CH](N)CC2CCCCC2
OpenEye OEToolkits 1.7.6CN(C(CCCNC(=N)N)C(=O)O)C(=O)C1CCCN1C(=O)C(CC2CCCCC2)N

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SMILES CANONICAL

CACTVS 3.370CN([C@@H](CCCNC(N)=N)C(O)=O)C(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC2CCCCC2
OpenEye OEToolkits 1.7.6CN([C@@H](CCCNC(=N)N)C(=O)O)C(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2CCCCC2)N

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InChI

InChI 1.03InChI=1S/C21H38N6O4/c1-26(17(20(30)31)9-5-11-25-21(23)24)19(29)16-10-6-12-27(16)18(28)15(22)13-14-7-3-2-4-8-14/h14-17H,2-13,22H2,1H3,(H,30,31)(H4,23,24,25)/t15?,16-,17+/m0/s1

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InChIKey

InChI 1.03YJMOXWABORLHFB-LRUHZDSUSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-cyclohexyl-D-alanyl-L-prolyl-N~2~-methyl-L-arginine
OpenEye OEToolkits 1.7.6(2S)-2-[[(2S)-1-[(2R)-2-azanyl-3-cyclohexyl-propanoyl]pyrrolidin-2-yl]carbonyl-methyl-amino]-5-carbamimidamido-pentanoic acid

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PDB entries

Showing all 1 items

PDB-1eb1:
Complex structure of human thrombin with N-methyl-arginine inhibitor

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