S28/PRD_001087

N-(BENZYLSULFONYL)GLYCYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE

S28/PRD_001087 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3RLW.

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Chemical Component Summary

NameN-(BENZYLSULFONYL)GLYCYL-N-(4-CARBAMIMIDOYLBENZYL)-L-PROLINAMIDE
Identifiers(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-[(phenylmethyl)sulfonylamino]ethanoyl]pyrrolidine-2-carboxamide
FormulaC22 H27 N5 O4 S
Molecular Weight457.546
TypePEPTIDE-LIKE
Isomeric SMILES[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNS(=O)(=O)Cc3ccccc3)\\N
InChIInChI=1S/C22H27N5O4S/c23-21(24)18-10-8-16(9-11-18)13-25-22(29)19-7-4-12-27(19)20(28)14-26-32(30,31)15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19,26H,4,7,12-15H2,(H3,23,24)(H,25,29)/t19-/m0/s1
InChIKeyCEBNOQRCTYYHRQ-IBGZPJMESA-N
CompositionPolymer Sequences: PMS-GLY-PRO-00S
BIRD classTHROMBIN INHIBITOR
Represented AsSINGLE MOLECULE
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count1
Bond Count61
Aromatic Bond Count12

Related Resource References

Resource NameReference
Pharos CHEMBL2152430
PubChem 56947156
ChEMBL CHEMBL2152430