PRD_000822

ALKIDNMD peptide

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

PRD_000822 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3AVJ.

Chemical Details

Formal Charge0
Atom Count127
Chiral Atom Count9
Bond Count127
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameALKIDNMD 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-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 O13 S
Molecular Weight902.047
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)CCSC)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](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)C)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](C)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)C)CC(=O)O)CCSC)CC(=O)N)CC(=O)O
InChIInChI1.03 InChI=1S/C38H64N10O13S/c1-7-19(4)30-38(61)47-26(17-29(52)53)37(60)45-24(15-27(40)49)36(59)43-22(11-13-62-6)32(55)46-25(16-28(50)51)34(57)41-20(5)31(54)44-23(14-18(2)3)35(58)42-21(33(56)48-30)10-8-9-12-39/h18-26,30H,7-17,39H2,1-6H3,(H2,40,49)(H,41,57)(H,42,58)(H,43,59)(H,44,54)(H,45,60)(H,46,55)(H,47,61)(H,48,56)(H,50,51)(H,52,53)/p+1/t19-,20?,21?,22?,23?,24?,25?,26-,30-/m0/s1
InChIKeyInChI1.03 RWZWJBTXFGUBHV-PKYZAPEYSA-O