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- ChemComp-B01: D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: B01
NameName: D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-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: 22366545
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: C20H23ClN4O2 / Number of atoms: 50 / Formula weight: 386.875 / Formal charge: 0
Others

3shc

DPN

PRO

NNY

Type: peptide-like / PDB classification: HETAIN / Three letter code: B01 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SHC / Subcomponent: DPN, PRO, NNY
History
Create componentJun 22, 2011
External linksUniChem / ChemSpider / 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 12.01O=C(NCc1nccc(Cl)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
CACTVS 3.370N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3cc(Cl)ccn3
OpenEye OEToolkits 1.7.2c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCc3cc(ccn3)Cl)N

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SMILES CANONICAL

CACTVS 3.370N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3cc(Cl)ccn3
OpenEye OEToolkits 1.7.2c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCc3cc(ccn3)Cl)N

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InChI

InChI 1.03InChI=1S/C20H23ClN4O2/c21-15-8-9-23-16(12-15)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1

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InChIKey

InChI 1.03HLPBLACQLHRYRL-MSOLQXFVSA-N

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SYSTEMATIC NAME

ACDLabs 12.01D-phenylalanyl-N-[(4-chloropyridin-2-yl)methyl]-L-prolinamide
OpenEye OEToolkits 1.7.2(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(4-chloranylpyridin-2-yl)methyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3shc:
Human Thrombin In Complex With UBTHR101

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