KNI/PRD_000562
kynostatin 272
KNI/PRD_000562 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).
The representative PDB ID is 1HPX.
Find entries where PRD_000562 is present
Chemical Component Summary | |
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Name | kynostatin 272 |
Synonyms | (N-TERT-BUTYL-THIOPROLINE)-(5-ISOQUINOLYLOXYACETYL-METHYLTHIOALANINE)-ALLOPHENYLNORSTATINE; KNI-272 |
Identifiers | (4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-(2-isoquinolin-5-yloxyethanoylamino)-3-methylsulfanyl-propanoyl]amino]-4-phenyl-butanoyl]-1,3-thiazolidine-4-carboxamide |
Formula | C33 H41 N5 O6 S2 |
Molecular Weight | 667.839 |
Type | PEPTIDE-LIKE |
Isomeric SMILES | CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)COc3cccc4c3ccnc4)O |
InChI | InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1 |
InChIKey | NJBBLOIWMSYVCQ-VZTVMPNDSA-N |
Composition | Polymer Sequences: TUC-SMC-005-PRS-NTB |
BIRD class | ENZYME INHIBITOR |
Represented As | SINGLE MOLECULE |
Compound Details | n/a |
Description | n/a |
Chemical Details | |
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Formal Charge | 0 |
Atom Count | 87 |
Chiral Atom Count | 4 |
Bond Count | 90 |
Aromatic Bond Count | 17 |
Related Resource References
Resource Name | Reference |
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PubChem | 60927 |
ChEMBL | CHEMBL414640 |
ChEBI | CHEBI:80006 |
COD | 2102581, 2102579, 2102580 |