TIF/PRD_000900

N-(BENZYLSULFONYL)-D-LEUCYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE

Created: 2011-12-19
Last modified:  2012-12-07

TIF/PRD_000900 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3UWJ.

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count73
Aromatic Bond Count12
2D diagram of TIF
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Chemical Component Summary

NameN-(BENZYLSULFONYL)-D-LEUCYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE
Systematic Name (OpenEye OEToolkits)(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-4-methyl-2-[(phenylmethyl)sulfonylamino]pentanoyl]pyrrolidine-2-carboxamide
FormulaC26 H35 N5 O4 S
Molecular Weight513.652
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NS(=O)(=O)Cc2ccccc2)CC(C)C)CCC3
SMILESCACTVS3.370CC(C)C[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCc3ccc(cc3)C(N)=N
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)N1CCCC1C(=O)NCc2ccc(cc2)C(=N)N)NS(=O)(=O)Cc3ccccc3
Canonical SMILESCACTVS3.370 CC(C)C[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
Canonical SMILESOpenEye OEToolkits1.7.6 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(C)C)NS(=O)(=O)Cc3ccccc3)\N
InChIInChI1.03 InChI=1S/C26H35N5O4S/c1-18(2)15-22(30-36(34,35)17-20-7-4-3-5-8-20)26(33)31-14-6-9-23(31)25(32)29-16-19-10-12-21(13-11-19)24(27)28/h3-5,7-8,10-13,18,22-23,30H,6,9,14-17H2,1-2H3,(H3,27,28)(H,29,32)/t22-,23+/m1/s1
InChIKeyInChI1.03 DQTHQWDHVZBQHX-PKTZIBPZSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1809234
PubChem 56673692
ChEMBL CHEMBL1809234