OEU/PRD_000944

N-{(2S)-1-[(2-CHLOROBENZYL)AMINO]-1-OXO-4-PHENYLBUTAN-2-YL}-N~2~-[3-(2-METHYLPHENYL)PROPANOYL]-L-THREONINAMIDE

OEU/PRD_000944 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3OEU.

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Chemical Component Summary

NameN-{(2S)-1-[(2-CHLOROBENZYL)AMINO]-1-OXO-4-PHENYLBUTAN-2-YL}-N~2~-[3-(2-METHYLPHENYL)PROPANOYL]-L-THREONINAMIDE
Identifiers(2S,3R)-N-[(2S)-1-[(2-chlorophenyl)methylamino]-1-oxidanylidene-4-phenyl-butan-2-yl]-2-[3-(2-methylphenyl)propanoylamino]-3-oxidanyl-butanamide
FormulaC31 H36 Cl N3 O4
Molecular Weight550.088
TypePEPTIDE-LIKE
Isomeric SMILESCc1ccccc1CCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCc2ccccc2)C(=O)NCc3ccccc3Cl
InChIInChI=1S/C31H36ClN3O4/c1-21-10-6-7-13-24(21)17-19-28(37)35-29(22(2)36)31(39)34-27(18-16-23-11-4-3-5-12-23)30(38)33-20-25-14-8-9-15-26(25)32/h3-15,22,27,29,36H,16-20H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)/t22-,27+,29+/m1/s1
InChIKeyPBDVPZRRBJJONI-RVBRUHEGSA-N
CompositionPolymer Sequences: 02Q-THR-HPE-02R
BIRD classINHIBITOR
Represented AsSINGLE MOLECULE
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count3
Bond Count77
Aromatic Bond Count18

Related Resource References

Resource NameReference
PubChem 52944410
ChEMBL CHEMBL1271031