PRD_000103

CYCLIC HEXAPEPTIDE KKWWKF

Created:2012-02-03
Last modified:  2023-09-20

PRD_000103 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1SKK.

Chemical Details

Formal Charge0
Atom Count134
Chiral Atom Count6
Bond Count139
Aromatic Bond Count26
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Chemical Component Summary

NameCYCLIC HEXAPEPTIDE KKWWKF
Systematic Name (OpenEye OEToolkits)4-[(2S,5S,8S,11S,14S,17S)-5,14-bis(4-azaniumylbutyl)-8,11-bis(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexakis(oxidanylidene)-17-(phenylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]butylazanium
FormulaC49 H68 N11 O6
Molecular Weight907.134
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C1NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC1CCCC[NH3+])Cc2ccccc2)CCCC[NH3+])Cc4c3ccccc3nc4)Cc6c5ccccc5nc6)CCCC[NH3+]
SMILESCACTVS3.370[NH3+]CCCC[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc3c[nH]c4ccccc34)NC(=O)[CH](Cc5c[nH]c6ccccc56)NC1=O
SMILESOpenEye OEToolkits1.7.6c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CCCC[NH3+])Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)CCCC[NH3+])CCCC[NH3+]
Canonical SMILESCACTVS3.370 [NH3+]CCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc5c[nH]c6ccccc56)NC1=O
Canonical SMILESOpenEye OEToolkits1.7.6 c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCC[NH3+])Cc3c[nH]c4c3cccc4)Cc5c[nH]c6c5cccc6)CCCC[NH3+])CCCC[NH3+]
InChIInChI1.03 InChI=1S/C49H65N11O6/c50-23-11-8-20-38-44(61)55-39(21-9-12-24-51)46(63)59-43(28-33-30-54-37-19-7-5-17-35(33)37)49(66)60-42(27-32-29-53-36-18-6-4-16-34(32)36)48(65)57-40(22-10-13-25-52)45(62)58-41(47(64)56-38)26-31-14-2-1-3-15-31/h1-7,14-19,29-30,38-43,53-54H,8-13,20-28,50-52H2,(H,55,61)(H,56,64)(H,57,65)(H,58,62)(H,59,63)(H,60,66)/p+3/t38-,39-,40-,41-,42-,43-/m0/s1
InChIKeyInChI1.03 NXBWHNNNTWLVBW-KHVQSSSXSA-Q

Related Resource References

Resource NameReference
PubChem 656995