2TS/PRD_000667

N~2~-(benzylsulfonyl)-D-arginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide

2TS/PRD_000667 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3EQ0.

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Chemical Component Summary

NameN~2~-(benzylsulfonyl)-D-arginyl-N-[2-(aminomethyl)-5-chlorobenzyl]-L-prolinamide
Synonyms(S)-1-((R)-5-Guanidino-2-phenylmethanesulfonylamino-pentanoyl)-pyrrolidine-2-carboxylic acid 2aminomethyl-5-chloro-benzylamide
Identifiers(2S)-N-[[2-(aminomethyl)-5-chloro-phenyl]methyl]-1-[(2R)-5-carbamimidamido-2-(phenylmethylsulfonylamino)pentanoyl]pyrrolidine-2-carboxamide
FormulaC26 H36 Cl N7 O4 S
Molecular Weight578.127
TypePEPTIDE-LIKE
Isomeric SMILES[H]/N=C(\N)/NCCC[C@H](C(=O)N1CCC[C@H]1C(=O)NCc2cc(ccc2CN)Cl)NS(=O)(=O)Cc3ccccc3
InChIInChI=1S/C26H36ClN7O4S/c27-21-11-10-19(15-28)20(14-21)16-32-24(35)23-9-5-13-34(23)25(36)22(8-4-12-31-26(29)30)33-39(37,38)17-18-6-2-1-3-7-18/h1-3,6-7,10-11,14,22-23,33H,4-5,8-9,12-13,15-17,28H2,(H,32,35)(H4,29,30,31)/t22-,23+/m1/s1
InChIKeyMWLLGEVAEDIFRC-PKTZIBPZSA-N
CompositionPolymer Sequences: PMS-DAR-PRO-00T
BIRD classTHROMBIN INHIBITOR
Represented AsSINGLE MOLECULE
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count2
Bond Count77
Aromatic Bond Count12

Related Resource References

Resource NameReference
Pharos CHEMBL1229260
PubChem 44144381
ChEMBL CHEMBL1229260