PRD_000827

SHKIDNLD peptide

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

PRD_000827 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3AVN.

Chemical Details

Formal Charge0
Atom Count129
Chiral Atom Count9
Bond Count130
Aromatic Bond Count5
Toggle HydrogenToggle Labels

Chemical Component Summary

NameSHKIDNLD 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-(1H-imidazol-3-ium-4-ylmethyl)-14-(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 H64 N12 O14
Molecular Weight924.997
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+])Cc2[nH+]cnc2)CO
SMILESCACTVS3.370CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](Cc2c[nH]c[nH+]2)NC(=O)[CH](CO)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+])Cc2c[nH]c[nH+]2)CO)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](Cc2c[nH]c[nH+]2)NC(=O)[C@H](CO)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+])Cc2c[nH]c[nH+]2)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O
InChIInChI1.03 InChI=1S/C39H62N12O14/c1-5-19(4)31-39(65)49-26(14-30(56)57)36(62)47-24(12-28(41)53)35(61)45-22(10-18(2)3)33(59)48-25(13-29(54)55)37(63)50-27(16-52)38(64)46-23(11-20-15-42-17-43-20)34(60)44-21(32(58)51-31)8-6-7-9-40/h15,17-19,21-27,31,52H,5-14,16,40H2,1-4H3,(H2,41,53)(H,42,43)(H,44,60)(H,45,61)(H,46,64)(H,47,62)(H,48,59)(H,49,65)(H,50,63)(H,51,58)(H,54,55)(H,56,57)/p+2/t19-,21?,22?,23?,24?,25?,26?,27?,31-/m0/s1
InChIKeyInChI1.03 MWOUACPZDIIFQZ-SGTVBPSXSA-P