PRD_000821

SLKIDNMD peptide

Created:2012-09-14
Last modified:  2013-06-03

PRD_000821 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3AVI.

Chemical Details

Formal Charge0
Atom Count128
Chiral Atom Count9
Bond Count128
Aromatic Bond Count0

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Chemical Component Summary

NameSLKIDNMD peptide
Systematic Name (OpenEye OEToolkits)4-[(2S,5S,8S,11S,14S,17S,20S,23S)-11-(2-azanyl-2-oxidanylidene-ethyl)-5-[(2S)-butan-2-yl]-20-(hydroxymethyl)-8,17-bis(2-hydroxy-2-oxoethyl)-23-(2-methylpropyl)-14-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium
FormulaC38 H65 N10 O14 S
Molecular Weight918.046
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCSC)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])CC(C)C)CO
SMILESCACTVS3.370CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC(=O)[CH](CO)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CCSC)NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O
SMILESOpenEye OEToolkits1.7.6CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])CC(C)C)CO)CC(=O)O)CCSC)CC(=O)N)CC(=O)O
Canonical SMILESCACTVS3.370 CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC[C@H](C)[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N1)CCCC[NH3+])CC(C)C)CO)CC(=O)O)CCSC)CC(=O)N)CC(=O)O
InChIInChI1.03 InChI=1S/C38H64N10O14S/c1-6-19(4)30-38(62)46-25(16-29(53)54)35(59)44-23(14-27(40)50)34(58)42-21(10-12-63-5)31(55)45-24(15-28(51)52)36(60)47-26(17-49)37(61)43-22(13-18(2)3)33(57)41-20(32(56)48-30)9-7-8-11-39/h18-26,30,49H,6-17,39H2,1-5H3,(H2,40,50)(H,41,57)(H,42,58)(H,43,61)(H,44,59)(H,45,55)(H,46,62)(H,47,60)(H,48,56)(H,51,52)(H,53,54)/p+1/t19-,20?,21?,22?,23?,24?,25-,26?,30-/m0/s1
InChIKeyInChI1.03 BZTKQYIEQSOXEY-WKBKJAKYSA-O