PRD_000819

SLKIDNLD peptide

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

PRD_000819 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3AVB.

Chemical Details

Formal Charge0
Atom Count130
Chiral Atom Count9
Bond Count130
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameSLKIDNLD 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)-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 O14
Molecular Weight900.008
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)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](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)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](CC(C)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+])CC(C)C)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O
InChIInChI1.03 InChI=1S/C39H66N10O14/c1-7-20(6)31-39(63)47-26(16-30(54)55)36(60)45-24(14-28(41)51)35(59)43-23(13-19(4)5)34(58)46-25(15-29(52)53)37(61)48-27(17-50)38(62)44-22(12-18(2)3)33(57)42-21(32(56)49-31)10-8-9-11-40/h18-27,31,50H,7-17,40H2,1-6H3,(H2,41,51)(H,42,57)(H,43,59)(H,44,62)(H,45,60)(H,46,58)(H,47,63)(H,48,61)(H,49,56)(H,52,53)(H,54,55)/p+1/t20-,21-,22?,23?,24?,25?,26-,27?,31-/m0/s1
InChIKeyInChI1.03 ZANNBUCQNNSRGM-QWCUEYDXSA-O