PRD_000818

ALKIDNLD peptide

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

PRD_000818 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3AVA.

Chemical Details

Formal Charge0
Atom Count129
Chiral Atom Count9
Bond Count129
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameALKIDNLD 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]-8,17-bis(2-hydroxy-2-oxoethyl)-20-methyl-14,23-bis(2-methylpropyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium
FormulaC39 H67 N10 O13
Molecular Weight884.008
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
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)CC(C)C)CC(=O)N)CC(=O)O)C(C)CC)CCCC[NH3+])CC(C)C)C
SMILESCACTVS3.370CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CC(C)C)NC(=O)[CH](C)NC(=O)[CH](CC(O)=O)NC(=O)[CH](CC(C)C)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)C)CC(=O)O)CC(C)C)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](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)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)C)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O
InChIInChI1.03 InChI=1S/C39H66N10O13/c1-8-20(6)31-39(62)48-27(17-30(53)54)38(61)46-25(15-28(41)50)37(60)45-24(14-19(4)5)36(59)47-26(16-29(51)52)34(57)42-21(7)32(55)44-23(13-18(2)3)35(58)43-22(33(56)49-31)11-9-10-12-40/h18-27,31H,8-17,40H2,1-7H3,(H2,41,50)(H,42,57)(H,43,58)(H,44,55)(H,45,60)(H,46,61)(H,47,59)(H,48,62)(H,49,56)(H,51,52)(H,53,54)/p+1/t20-,21?,22-,23?,24?,25?,26?,27-,31-/m0/s1
InChIKeyInChI1.03 OZKRNHSSPAXWOX-BGSWFRKRSA-O