3NS/PRD_001011

(3S)-4-HYDROXY-3-{[(2S)-4-{[2-(2-METHYL-1H-BENZIMIDAZOL-1-YL)ETHYL]AMINO}-2-(1-METHYLETHYL)-4-OXOBUTANOYL]AMINO}BUTANOIC ACID

3NS/PRD_001011 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3NS7.

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Chemical Component Summary

Name(3S)-4-HYDROXY-3-{[(2S)-4-{[2-(2-METHYL-1H-BENZIMIDAZOL-1-YL)ETHYL]AMINO}-2-(1-METHYLETHYL)-4-OXOBUTANOYL]AMINO}BUTANOIC ACID
Identifiers(3S)-4-hydroxy-3-[[(2S)-4-[2-(2-methylbenzimidazol-1-yl)ethylamino]-4-oxo-2-propan-2-yl-butanoyl]amino]butanoic acid
FormulaC21 H30 N4 O5
Molecular Weight418.487
TypePEPTIDE-LIKE
Isomeric SMILESCc1nc2ccccc2n1CCNC(=O)C[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)CO
InChIInChI=1S/C21H30N4O5/c1-13(2)16(21(30)24-15(12-26)10-20(28)29)11-19(27)22-8-9-25-14(3)23-17-6-4-5-7-18(17)25/h4-7,13,15-16,26H,8-12H2,1-3H3,(H,22,27)(H,24,30)(H,28,29)/t15-,16-/m0/s1
InChIKeyLAXUUUDZAVTGRW-HOTGVXAUSA-N
CompositionPolymer Sequences: 02W-02X-ASJ
BIRD classCASPASE INHIBITOR
Represented AsSINGLE MOLECULE
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count2
Bond Count61
Aromatic Bond Count10

Related Resource References

Resource NameReference
PubChem 72200264