PRD_002432

Pam3-SKKKK

Created: 2022-10-05
Last modified:  2023-07-12

PRD_002432 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8B0P.

Chemical Details

Formal Charge0
Atom Count265
Chiral Atom Count7
Bond Count264
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NamePam3-SKKKK
Systematic Name (OpenEye OEToolkits)[(5~{S})-5-[[(2~{S})-6-azaniumyl-2-[[(2~{S})-6-azaniumyl-2-[[(2~{R})-6-azaniumyl-2-[[(2~{R})-2-[[(2~{S})-3-[(2~{R})-2,3-di(hexadecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]-3-oxidanyl-propanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium
FormulaC81 H160 N10 O13 S
Molecular Weight1,514.261
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCCCCCCCCCCCCC(=O)N[CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[CH](CO)C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(=O)N[CH](CCCC[NH3+])C(O)=O
SMILESOpenEye OEToolkits2.0.7CCCCCCCCCCCCCCCC(=O)NC(CSCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)NC(CO)C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)NC(CCCC[NH3+])C(=O)O
Canonical SMILESCACTVS3.385 CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CCCCCCCCCCCCCCCC(=O)N[C@H](CSC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[C@H](CO)C(=O)N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)O
InChIInChI1.06 InChI=1S/C81H156N10O13S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-55-73(93)86-72(65-105-64-66(104-75(95)57-42-39-36-33-30-27-24-21-18-15-12-9-6-3)63-103-74(94)56-41-38-35-32-29-26-23-20-17-14-11-8-5-2)80(100)91-71(62-92)79(99)89-68(52-44-48-59-83)77(97)87-67(51-43-47-58-82)76(96)88-69(53-45-49-60-84)78(98)90-70(81(101)102)54-46-50-61-85/h66-72,92H,4-65,82-85H2,1-3H3,(H,86,93)(H,87,97)(H,88,96)(H,89,99)(H,90,98)(H,91,100)(H,101,102)/p+4/t66-,67+,68-,69+,70+,71-,72-/m1/s1
InChIKeyInChI1.06 OEDPHAKKZGDBEV-GDUSBCQVSA-R