0ZW/PRD_000388

T-BUTOXY-ALA-VAL-BORO-LYS 1,3-PROPANEDIOL MONOESTER

Created:2008-08-18
Last modified:  2024-09-27

0ZW/PRD_000388 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1BTW.

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Chemical Details

Formal Charge1
Atom Count77
Chiral Atom Count3
Bond Count76
Aromatic Bond Count0
2D diagram of 0ZW

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Chemical Component Summary

NameT-BUTOXY-ALA-VAL-BORO-LYS 1,3-PROPANEDIOL MONOESTER
Systematic Name (OpenEye OEToolkits)[(5R)-5-(hydroxy-(3-hydroxypropoxy)boranyl)-5-[[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]butanoyl]amino]pentyl]azanium
FormulaC21 H44 B N4 O7
Molecular Weight475.408
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(O)OCCCO)CCCC[NH3+])C(C)C)C
SMILESCACTVS3.341CC(C)[CH](NC(=O)[CH](C)NC(=O)OC(C)(C)C)C(=O)N[CH](CCCC[NH3+])B(O)OCCCO
SMILESOpenEye OEToolkits1.5.0B(C(CCCC[NH3+])NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OC(C)(C)C)(O)OCCCO
Canonical SMILESCACTVS3.341 CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCC[NH3+])B(O)OCCCO
Canonical SMILESOpenEye OEToolkits1.5.0 B([C@H](CCCC[NH3+])NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)(O)OCCCO
InChIInChI1.03 InChI=1S/C21H43BN4O7/c1-14(2)17(26-18(28)15(3)24-20(30)33-21(4,5)6)19(29)25-16(10-7-8-11-23)22(31)32-13-9-12-27/h14-17,27,31H,7-13,23H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/p+1/t15-,16-,17-/m0/s1
InChIKeyInChI1.03 JPOFXBAJTXFLAJ-ULQDDVLXSA-O

Related Resource References

Resource NameReference
PubChem 137347923