S54/PRD_001101

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

S54/PRD_001101 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3RM0.

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Chemical Component Summary

NameN-(BENZYLSULFONYL)-D-VALYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE
Identifiers(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-3-methyl-2-[(phenylmethyl)sulfonylamino]butanoyl]pyrrolidine-2-carboxamide
FormulaC25 H33 N5 O4 S
Molecular Weight499.626
TypePEPTIDE-LIKE
Isomeric SMILES[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(C)C)NS(=O)(=O)Cc3ccccc3)\\N
InChIInChI=1S/C25H33N5O4S/c1-17(2)22(29-35(33,34)16-19-7-4-3-5-8-19)25(32)30-14-6-9-21(30)24(31)28-15-18-10-12-20(13-11-18)23(26)27/h3-5,7-8,10-13,17,21-22,29H,6,9,14-16H2,1-2H3,(H3,26,27)(H,28,31)/t21-,22+/m0/s1
InChIKeyBTZOUFLORPKMGE-FCHUYYIVSA-N
CompositionPolymer Sequences: PMS-DVA-PRO-00S
BIRD classTHROMBIN INHIBITOR
Represented AsSINGLE MOLECULE
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count2
Bond Count70
Aromatic Bond Count12

Related Resource References

Resource NameReference
Pharos CHEMBL1809219
PubChem 56673691
ChEMBL CHEMBL1809219