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- ChemComp-S29: N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide -

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Basic information

EntryDatabase: PDB chemical components / ID: S29
NameName: N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

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BIRD information

TypePeptide-like / Thrombin inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • MI329 (PDB)
Annotation
  • Function: inhibitor of Thrombin, EC: 3.4.21.5EC: inhibitor of Thrombin, EC: 3.4.21.5 / Info source: DOI:10.2210/pdb3rly/pdb
External info
FamilyX-Pro-Aminomethyl-benzenecarboximidamide-containing inhibitor

N-(BENZYLSULFONYL)GLYCYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE / N-(BENZYLSULFONYL)-D-ALANYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE / N-(BENZYLSULFONYL)-D-VALYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE ...N-(BENZYLSULFONYL)GLYCYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE / N-(BENZYLSULFONYL)-D-ALANYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE / N-(BENZYLSULFONYL)-D-VALYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE / N-(BENZYLSULFONYL)-3-CYCLOHEXYL-D-ALANYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE / (2S)-1-[(2R)-2-(BENZYLSULFONYLAMINO)-5-GUANIDINO-PENTANOYL]-N-[(4-CARBAMIMIDOYLPHENYL)METHYL]PYRROLIDINE-2-CARBOXAMIDE / N-(BENZYLSULFONYL)-D-LEUCYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE

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Chemical information

Composition
Formula: C23H29N5O4S / Number of atoms: 62 / Formula weight: 471.572 / Formal charge: 0
Others

3rly

PMS

DAL

PRO

00S

Type: peptide-like / PDB classification: HETAIN / Three letter code: S29 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3RLY / Subcomponent: PMS, DAL, PRO, 00S
History
Create componentApr 25, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)C)CCC3
CACTVS 3.370C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.7.2CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3

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SMILES CANONICAL

CACTVS 3.370C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
OpenEye OEToolkits 1.7.2[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C)NS(=O)(=O)Cc3ccccc3)\\N

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InChI

InChI 1.03InChI=1S/C23H29N5O4S/c1-16(27-33(31,32)15-18-6-3-2-4-7-18)23(30)28-13-5-8-20(28)22(29)26-14-17-9-11-19(12-10-17)21(24)25/h2-4,6-7,9-12,16,20,27H,5,8,13-15H2,1H3,(H3,24,25)(H,26,29)/t16-,20+/m1/s1

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InChIKey

InChI 1.03RXILOHGFTAPEST-UZLBHIALSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(benzylsulfonyl)-D-alanyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
OpenEye OEToolkits 1.7.2(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-[(phenylmethyl)sulfonylamino]propanoyl]pyrrolidine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3rly:
Human Thrombin in complex with MI329

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