PRD_000817

LEDGF peptide

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

PRD_000817 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3AV9.

Chemical Details

Formal Charge0
Atom Count121
Chiral Atom Count9
Bond Count121
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameLEDGF 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-methyl-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
FormulaC36 H61 N10 O14
Molecular Weight857.928
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+])C)CO
SMILESCACTVS3.370CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](C)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+])C)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](C)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+])C)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O
InChIInChI1.03 InChI=1S/C36H60N10O14/c1-6-17(4)28-36(60)44-23(14-27(51)52)33(57)42-21(12-25(38)48)32(56)41-20(11-16(2)3)31(55)43-22(13-26(49)50)34(58)45-24(15-47)35(59)39-18(5)29(53)40-19(30(54)46-28)9-7-8-10-37/h16-24,28,47H,6-15,37H2,1-5H3,(H2,38,48)(H,39,59)(H,40,53)(H,41,56)(H,42,57)(H,43,55)(H,44,60)(H,45,58)(H,46,54)(H,49,50)(H,51,52)/p+1/t17-,18?,19-,20?,21?,22?,23-,24?,28-/m0/s1
InChIKeyInChI1.03 SJXWBRVGXSNWBH-XBTATYMUSA-O