PRD_000826

SRKIDNLD peptide

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

PRD_000826 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3AVM.

Chemical Details

Formal Charge0
Atom Count135
Chiral Atom Count9
Bond Count135
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameSRKIDNLD peptide
Systematic Name (OpenEye OEToolkits)[[3-[(2S,5S,8S,11S,14S,17S,20S,23S)-5-(4-azaniumylbutyl)-14-(2-azanyl-2-oxidanylidene-ethyl)-8-[(2S)-butan-2-yl]-23-(hydroxymethyl)-11,20-bis(2-hydroxy-2-oxoethyl)-17-(2-methylpropyl)-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propylamino]-azanyl-methylidene]azanium
FormulaC39 H69 N13 O14
Molecular Weight944.044
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+])CCCNC(=[NH2+])\N)CO
SMILESCACTVS3.370CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](CCCNC(N)=[NH2+])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+])CCCNC(=[NH2+])N)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](CCCNC(N)=[NH2+])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+])CCCNC(=[NH2+])N)CO)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O
InChIInChI1.03 InChI=1S/C39H67N13O14/c1-5-19(4)30-38(66)50-25(16-29(57)58)35(63)48-23(14-27(41)54)34(62)47-22(13-18(2)3)33(61)49-24(15-28(55)56)36(64)51-26(17-53)37(65)46-21(10-8-12-44-39(42)43)31(59)45-20(32(60)52-30)9-6-7-11-40/h18-26,30,53H,5-17,40H2,1-4H3,(H2,41,54)(H,45,59)(H,46,65)(H,47,62)(H,48,63)(H,49,61)(H,50,66)(H,51,64)(H,52,60)(H,55,56)(H,57,58)(H4,42,43,44)/p+2/t19-,20?,21?,22?,23?,24?,25?,26?,30-/m0/s1
InChIKeyInChI1.03 CSMQBDRHBVTBEE-VZOSJHCOSA-P