PRD_002208

UNC3866

Created:2015-11-13
Last modified:  2015-12-16

PRD_002208 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 5EPK.

Chemical Details

Formal Charge0
Atom Count123
Chiral Atom Count5
Bond Count124
Aromatic Bond Count12

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Chemical Component Summary

NameUNC3866
Systematic Name (OpenEye OEToolkits)methyl (2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-[(4-~{tert}-butylphenyl)carbonylamino]-3-phenyl-propanoyl]amino]propanoyl]amino]-4-methyl-pentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-oxidanyl-propanoate
FormulaC43 H66 N6 O8
Molecular Weight795.02
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CCN(CC)CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](Cc1ccccc1)NC(=O)c2ccc(cc2)C(C)(C)C)C(=O)N[CH](CO)C(=O)OC
SMILESOpenEye OEToolkits2.0.7CCN(CC)CCCCC(C(=O)NC(CO)C(=O)OC)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)c2ccc(cc2)C(C)(C)C
Canonical SMILESCACTVS3.385 CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)C(C)(C)C)C(=O)N[C@@H](CO)C(=O)OC
Canonical SMILESOpenEye OEToolkits2.0.7 CCN(CC)CCCC[C@@H](C(=O)N[C@@H](CO)C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccc(cc2)C(C)(C)C
InChIInChI1.06 InChI=1S/C43H66N6O8/c1-10-49(11-2)24-16-15-19-33(39(53)48-36(27-50)42(56)57-9)45-41(55)34(25-28(3)4)46-37(51)29(5)44-40(54)35(26-30-17-13-12-14-18-30)47-38(52)31-20-22-32(23-21-31)43(6,7)8/h12-14,17-18,20-23,28-29,33-36,50H,10-11,15-16,19,24-27H2,1-9H3,(H,44,54)(H,45,55)(H,46,51)(H,47,52)(H,48,53)/t29-,33-,34-,35-,36-/m0/s1
InChIKeyInChI1.06 UMRRDXVUROEIKJ-JCXBGQGISA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3939958
PubChem 101043861
ChEMBL CHEMBL3939958