PRD_000825

ATKIDNLD peptide

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

PRD_000825 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3AVL.

Chemical Details

Formal Charge0
Atom Count124
Chiral Atom Count10
Bond Count124
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameATKIDNLD 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-14-(2-methylpropyl)-23-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,21,24-octakis(oxidanylidene)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butylazanium
FormulaC37 H63 N10 O14
Molecular Weight871.955
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(O)C)C
SMILESCACTVS3.370CC[CH](C)[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH](NC(=O)[CH](C)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)[CH](C)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(C)O)C)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](NC(=O)[C@H](C)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)[C@@H](C)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@@H](C)O)C)CC(=O)O)CC(C)C)CC(=O)N)CC(=O)O
InChIInChI1.03 InChI=1S/C37H62N10O14/c1-7-17(4)28-36(60)45-24(15-27(52)53)35(59)43-22(13-25(39)49)34(58)42-21(12-16(2)3)33(57)44-23(14-26(50)51)32(56)40-18(5)30(54)47-29(19(6)48)37(61)41-20(31(55)46-28)10-8-9-11-38/h16-24,28-29,48H,7-15,38H2,1-6H3,(H2,39,49)(H,40,56)(H,41,61)(H,42,58)(H,43,59)(H,44,57)(H,45,60)(H,46,55)(H,47,54)(H,50,51)(H,52,53)/p+1/t17-,18+,19-,20-,21-,22-,23-,24-,28-,29-/m0/s1
InChIKeyInChI1.03 ASGLXLCTCAGAKW-FEFMTTLZSA-O