3WZ/PRD_002151

2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide

Created:2014-12-01
Last modified:  2015-03-25

3WZ/PRD_002151 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4X1K.

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count111
Chiral Atom Count8
Bond Count112
Aromatic Bond Count6
2D diagram of 3WZ

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

Name2-methyl-L-alanyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(2-azanyl-2-methyl-propanoyl)amino]-3-methyl-butanoyl]-methyl-amino]-3-methoxy-5-methyl-heptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
FormulaC37 H61 N5 O8
Molecular Weight703.909
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N2C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C(N)(C)C)C(C)C)C)C(C)CC
SMILESCACTVS3.385CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH](NC(=O)C(C)(C)N)C(C)C
SMILESOpenEye OEToolkits1.9.2CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C(C)(C)N
Canonical SMILESCACTVS3.385 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C
Canonical SMILESOpenEye OEToolkits1.9.2 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)C(C)(C)N
InChIInChI1.03 InChI=1S/C37H61N5O8/c1-11-23(4)31(41(8)34(45)30(22(2)3)40-36(48)37(6,7)38)28(49-9)21-29(43)42-19-15-18-27(42)32(50-10)24(5)33(44)39-26(35(46)47)20-25-16-13-12-14-17-25/h12-14,16-17,22-24,26-28,30-32H,11,15,18-21,38H2,1-10H3,(H,39,44)(H,40,48)(H,46,47)/t23-,24+,26-,27-,28+,30-,31-,32+/m0/s1
InChIKeyInChI1.03 GWCZDVOUHUUMOE-RWBRZFBUSA-N

Related Resource References

Resource NameReference
PubChem 71570725