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- ChemComp-PMJ: N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: PMJ
NameName: N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide

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BIRD information

TypePeptide-like / Inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • N~2~-(Benzylsulfonyl)-D-Arginyl-N-(4-Carbamimidoylbenzyl)glycinamide (PubChem)
Annotation
  • Function: Inhibitor of Trypsin, EC: 3.4.21.4EC: Inhibitor of Trypsin, EC: 3.4.21.4 / Info source: DOI:10.2210/pdb3pmj/pdb
External info
FamilyX-Gly-Aminomethyl-benzenecarboximidamide-containing inhibitor

N~2~-(BENZYLSULFONYL)-D-ARGINYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE / N-(BENZYLSULFONYL)-O-TERT-BUTYL-D-SERYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE

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Chemical information

Composition
Formula: C23H32N8O4S / Number of atoms: 68 / Formula weight: 516.616 / Formal charge: 0
Others

3pmj

PMS

DAR

GLY

00S

Type: PEPTIDE-LIKE / PDB classification: HETAIN / Three letter code: PMJ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PMJ / Subcomponent: PMS, DAR, GLY, 00S
History
Create componentNov 22, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listSep 12, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / PubChem / PubChem_TPharma / 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=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)CCCNC(=[N@H])N)Cc2ccccc2
CACTVS 3.370NC(=N)NCCC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.0c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N

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SMILES CANONICAL

CACTVS 3.370NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.0[H]/N=C(/c1ccc(cc1)CNC(=O)CNC(=O)[C@@H](CCCN/C(=N/[H])/N)NS(=O)(=O)Cc2ccccc2)\\N

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InChI

InChI 1.03InChI=1S/C23H32N8O4S/c24-21(25)18-10-8-16(9-11-18)13-29-20(32)14-30-22(33)19(7-4-12-28-23(26)27)31-36(34,35)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,31H,4,7,12-15H2,(H3,24,25)(H,29,32)(H,30,33)(H4,26,27,28)/t19-/m1/s1

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InChIKey

InChI 1.03MVMUALCRWZYTQR-LJQANCHMSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N~2~-(benzylsulfonyl)-D-arginyl-N-(4-carbamimidoylbenzyl)glycinamide
OpenEye OEToolkits 1.7.0(2R)-5-carbamimidamido-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxo-ethyl]-2-(phenylmethylsulfonylamino)pentanamide

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PDB entries

Showing all 4 items

PDB-3pmj:
Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor

PDB-3q00:
Bovine trypsin variant X(tripleGlu217Ile227) in complex with small molecule inhibitor

PDB-3uop:
Bovine trypsin variant X(triplePhe227) in complex with small molecule inhibitor

PDB-3v12:
Bovine trypsin variant X(tripleGlu217Phe227) in complex with small molecule inhibitor

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