PMJ/PRD_001008

N~2~-(BENZYLSULFONYL)-D-ARGINYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE

Created: 2010-11-22
Last modified:  2011-09-12

PMJ/PRD_001008 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3PMJ.

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count1
Bond Count69
Aromatic Bond Count12
2D diagram of PMJ
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Chemical Component Summary

NameN~2~-(BENZYLSULFONYL)-D-ARGINYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE
Systematic Name (OpenEye OEToolkits)(2R)-5-carbamimidamido-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxo-ethyl]-2-(phenylmethylsulfonylamino)pentanamide
FormulaC23 H32 N8 O4 S
Molecular Weight516.616
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)CCCNC(=[N@H])N)Cc2ccccc2
SMILESCACTVS3.370NC(=N)NCCC[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
SMILESOpenEye OEToolkits1.7.0c1ccc(cc1)CS(=O)(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NCc2ccc(cc2)C(=N)N
Canonical SMILESCACTVS3.370 NC(=N)NCCC[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc2ccc(cc2)C(N)=N
Canonical SMILESOpenEye OEToolkits1.7.0 [H]/N=C(/c1ccc(cc1)CNC(=O)CNC(=O)[C@@H](CCCN/C(=N/[H])/N)NS(=O)(=O)Cc2ccccc2)\\N
InChIInChI1.03 InChI=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
InChIKeyInChI1.03 MVMUALCRWZYTQR-LJQANCHMSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1809211
PubChem 49835505
ChEMBL CHEMBL1809211