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- ChemComp-TFN: N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: TFN
NameName: N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide

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BIRD information

TypePeptide-like / Trypsin inhibitor
DownloadsMolecular definition / Chemical definition / Family definition
Synonyms
  • N-(Benzylsulfonyl)-O-Tert-Butyl-D-Seryl-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/pdb3pm3/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: C24H33N5O5S / Number of atoms: 68 / Formula weight: 503.614 / Formal charge: 0
Others

3pm3

PMS

3PM

GLY

00S

Type: PEPTIDE-LIKE / PDB classification: HETAIN / Three letter code: TFN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PM3 / Subcomponent: PMS, 3PM, GLY, 00S
History
Create componentNov 18, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify subcomponent listJan 11, 2012
External linksUniChem / ChemSpider / BindingDB / 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)COC(C)(C)C)Cc2ccccc2
CACTVS 3.370CC(C)(C)OC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.6CC(C)(C)OCC(C(=O)NCC(=O)NCc1ccc(cc1)C(=N)N)NS(=O)(=O)Cc2ccccc2

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SMILES CANONICAL

CACTVS 3.370CC(C)(C)OC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
OpenEye OEToolkits 1.7.6[H]/N=C(/c1ccc(cc1)CNC(=O)CNC(=O)[C@@H](COC(C)(C)C)NS(=O)(=O)Cc2ccccc2)\N

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InChI

InChI 1.03InChI=1S/C24H33N5O5S/c1-24(2,3)34-15-20(29-35(32,33)16-18-7-5-4-6-8-18)23(31)28-14-21(30)27-13-17-9-11-19(12-10-17)22(25)26/h4-12,20,29H,13-16H2,1-3H3,(H3,25,26)(H,27,30)(H,28,31)/t20-/m1/s1

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InChIKey

InChI 1.03NAEBSNBHOZLKPM-HXUWFJFHSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-(benzylsulfonyl)-O-tert-butyl-D-seryl-N-(4-carbamimidoylbenzyl)glycinamide
OpenEye OEToolkits 1.7.6(2R)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxidanylidene-ethyl]-3-[(2-methylpropan-2-yl)oxy]-2-[(phenylmethyl)sulfonylamino]propanamide

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PDB entries

Showing all 1 items

PDB-3pm3:
Bovine trypsin variant X(tripleIle227) in complex with small molecule inhibitor

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