3BV/PRD_001243

CARFILZOMIB, bound form

Created: 2014-07-23
Last modified:  2024-09-27

3BV/PRD_001243 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4QW5.

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Chemical Details

Formal Charge0
Atom Count113
Chiral Atom Count6
Bond Count115
Aromatic Bond Count12
2D diagram of 3BV
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Chemical Component Summary

NameCARFILZOMIB, bound form
SynonymsCARFILZOMIB, bound form
Systematic Name (OpenEye OEToolkits)(2S)-N-[(2S)-1-[[(2R,3S,4S)-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-4-methyl-2-[[(2S)-2-(2-morpholin-4-ylethanoylamino)-4-phenyl-butanoyl]amino]pentanamide
FormulaC40 H61 N5 O7
Molecular Weight723.942
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)C(C)CO)Cc1ccccc1)CC(C)C)CCc2ccccc2)CN3CCOCC3
SMILESCACTVS3.385CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CC(C)C)NC(=O)[CH](CCc2ccccc2)NC(=O)CN3CCOCC3)[CH](O)[CH](C)CO
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(C(C)CO)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCc2ccccc2)NC(=O)CN3CCOCC3
Canonical SMILESCACTVS3.385 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3)[C@@H](O)[C@H](C)CO
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc2ccccc2)NC(=O)CN3CCOCC3)O
InChIInChI1.03 InChI=1S/C40H61N5O7/c1-27(2)22-33(37(48)29(5)26-46)42-40(51)35(24-31-14-10-7-11-15-31)44-39(50)34(23-28(3)4)43-38(49)32(17-16-30-12-8-6-9-13-30)41-36(47)25-45-18-20-52-21-19-45/h6-15,27-29,32-35,37,46,48H,16-26H2,1-5H3,(H,41,47)(H,42,51)(H,43,49)(H,44,50)/t29-,32+,33+,34+,35+,37+/m1/s1
InChIKeyInChI1.03 CNNZTHKANUECTE-JMNVNGPASA-N

Related Resource References

Resource NameReference
PubChem 137348138