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- ChemComp-29U: 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: 29U
NameName: 1-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide

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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: 19520086
External info
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: C17H25N5O2 / Number of atoms: 49 / Formula weight: 331.413 / Formal charge: 0
Others

2zgx

ABA

PRO

00S

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 29U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2ZGX / Subcomponent: ABA, PRO, 00S
History
Create componentJan 29, 2008
Modify subcomponent listNov 12, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / DrugBank / Nikkaji / PubChem / 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 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C2N(C(=O)C(N)CC)CCC2
CACTVS 3.385CC[CH](N)C(=O)N1CCC[CH]1C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.5CCC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)N

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SMILES CANONICAL

CACTVS 3.385CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC)N)\N

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InChI

InChI 1.03InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1

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InChIKey

InChI 1.03YHAMQFKGUUSJMU-KGLIPLIRSA-N

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SYSTEMATIC NAME

ACDLabs 10.041-[(2R)-2-aminobutanoyl]-N-(4-carbamimidoylbenzyl)-L-prolinamide
OpenEye OEToolkits 1.5.0(2S)-1-[(2R)-2-aminobutanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-2zgx:
Thrombin Inhibition

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