01E/PRD_000229

BILC 821

Created:2008-11-07
Last modified:  2024-09-27

01E/PRD_000229 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2WPO.

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count87
Chiral Atom Count4
Bond Count88
Aromatic Bond Count11
2D diagram of 01E

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

NameBILC 821
SynonymsBILC 821
Systematic Name (OpenEye OEToolkits)(2S)-2-(3,3-dimethylbutanoylamino)-N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[(4-iodophenyl)methylamino]-4-oxo-butan-2-yl]amino]-1,4-dioxo-4-pyrrol-1-yl-butan-2-yl]-3,3-dimethyl-butanamide
FormulaC31 H44 I N5 O6
Molecular Weight709.615
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(n1cccc1)CC(C(=O)NC(C)C(O)C(=O)NCc2ccc(I)cc2)NC(=O)C(NC(=O)CC(C)(C)C)C(C)(C)C
SMILESCACTVS3.370C[CH](NC(=O)[CH](CC(=O)n1cccc1)NC(=O)[CH](NC(=O)CC(C)(C)C)C(C)(C)C)[CH](O)C(=O)NCc2ccc(I)cc2
SMILESOpenEye OEToolkits1.7.0CC(C(C(=O)NCc1ccc(cc1)I)O)NC(=O)C(CC(=O)n2cccc2)NC(=O)C(C(C)(C)C)NC(=O)CC(C)(C)C
Canonical SMILESCACTVS3.370 C[C@H](NC(=O)[C@H](CC(=O)n1cccc1)NC(=O)[C@@H](NC(=O)CC(C)(C)C)C(C)(C)C)[C@H](O)C(=O)NCc2ccc(I)cc2
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@@H]([C@@H](C(=O)NCc1ccc(cc1)I)O)NC(=O)[C@H](CC(=O)n2cccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)CC(C)(C)C
InChIInChI1.03 InChI=1S/C31H44IN5O6/c1-19(25(40)28(42)33-18-20-10-12-21(32)13-11-20)34-27(41)22(16-24(39)37-14-8-9-15-37)35-29(43)26(31(5,6)7)36-23(38)17-30(2,3)4/h8-15,19,22,25-26,40H,16-18H2,1-7H3,(H,33,42)(H,34,41)(H,35,43)(H,36,38)/t19-,22-,25-,26+/m0/s1
InChIKeyInChI1.03 DUBMDYQWHSIBPD-FBESYSLLSA-N

Related Resource References

Resource NameReference
PubChem 137347828