O33/PRD_000585

KNI-10033

O33/PRD_000585 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2PK6.

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Chemical Component Summary

NameKNI-10033
SynonymsKNI-10033
Identifiers(4R)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-[(2S,3S)-2-hydroxy-3-[[(2R)-2-(2-isoquinolin-5-yloxyethanoylamino)-3-methylsulfanyl-propanoyl]amino]-4-phenyl-butanoyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
FormulaC40 H45 N5 O7 S2
Molecular Weight771.945
TypePEPTIDE-LIKE
Isomeric SMILESCC1([C@H](N(CS1)C(=O)[C@H]([C@H](Cc2ccccc2)NC(=O)[C@H](CSC)NC(=O)COc3cccc4c3ccnc4)O)C(=O)N[C@H]5c6ccccc6C[C@H]5O)C
InChIInChI=1S/C40H45N5O7S2/c1-40(2)36(38(50)44-34-28-14-8-7-12-25(28)19-31(34)46)45(23-54-40)39(51)35(48)29(18-24-10-5-4-6-11-24)43-37(49)30(22-53-3)42-33(47)21-52-32-15-9-13-26-20-41-17-16-27(26)32/h4-17,20,29-31,34-36,46,48H,18-19,21-23H2,1-3H3,(H,42,47)(H,43,49)(H,44,50)/t29-,30-,31+,34-,35-,36+/m0/s1
InChIKeyNLPSIHQYIUXYOW-SHJYOGRKSA-N
CompositionPolymer Sequences: TUC-SMC-005-00B-00X
BIRD classINHIBITOR
Represented AsSINGLE MOLECULE
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count99
Chiral Atom Count6
Bond Count104
Aromatic Bond Count23

Related Resource References

Resource NameReference
PubChem 16122614
ChEMBL CHEMBL440965