3SP/PRD_000613

N-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-({5-[(E)-amino(imino)methyl]thien-2-yl}methyl)-L-prolinamide

3SP/PRD_000613 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2FES.

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Chemical Component Summary

NameN-(carboxymethyl)-3-cyclohexyl-D-alanyl-N-({5-[(E)-amino(imino)methyl]thien-2-yl}methyl)-L-prolinamide
Identifiers2-[[(2R)-1-[(2S)-2-[(5-carbamimidoylthiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-3-cyclohexyl-1-oxo-propan-2-yl]amino]ethanoic acid
FormulaC22 H33 N5 O4 S
Molecular Weight463.594
TypePEPTIDE-LIKE
Isomeric SMILES[H]/N=C(/c1ccc(s1)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC3CCCCC3)NCC(=O)O)\N
InChIInChI=1S/C22H33N5O4S/c23-20(24)18-9-8-15(32-18)12-26-21(30)17-7-4-10-27(17)22(31)16(25-13-19(28)29)11-14-5-2-1-3-6-14/h8-9,14,16-17,25H,1-7,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t16-,17+/m1/s1
InChIKeyWWADFOUMUCMPEO-SJORKVTESA-N
CompositionPolymer Sequences: 01N-PRO-02D
BIRD classTHROMBIN INHIBITOR
Represented AsSINGLE MOLECULE
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count65
Chiral Atom Count2
Bond Count67
Aromatic Bond Count5

Related Resource References

Resource NameReference
Pharos CHEMBL377303
PubChem 6852188
ChEMBL CHEMBL377303