PRD_000464

Argadin

Created: 2012-02-08
Last modified:  2023-11-03

PRD_000464 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1WAW.

Chemical Details

Formal Charge0
Atom Count89
Chiral Atom Count5
Bond Count92
Aromatic Bond Count5
Toggle HydrogenToggle Labels

Chemical Component Summary

NameArgadin
Systematic Name (OpenEye OEToolkits)n/a
FormulaC29 H41 N10 O9
Molecular Weight673.697
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CCCC2C(=O)NC(C(=O)N4C(C(=O)NC1C(=O)N(C(=O)C1)C(C(=O)N2)Cc3[nH+]cnc3)CCC4)CCCNC(=[N@H])NC(=O)C
SMILESCACTVS3.370CC(=O)NC(=N)NCCC[CH]1NC(=O)[CH](CCCC(O)=O)NC(=O)[CH](Cc2c[nH]c[nH+]2)[N]3C(=O)C[CH](NC(=O)[CH]4CCCN4C1=O)C3=O
SMILESOpenEye OEToolkits1.7.6CC(=O)NC(=N)NCCCC1C(=O)N2CCCC2C(=O)NC3CC(=O)N(C3=O)C(C(=O)NC(C(=O)N1)CCCC(=O)O)Cc4c[nH]c[nH+]4
Canonical SMILESCACTVS3.370 CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](Cc2c[nH]c[nH+]2)[N@]3C(=O)C[C@H](NC(=O)[C@H]4CCCN4C1=O)C3=O
Canonical SMILESOpenEye OEToolkits1.7.6 [H]/N=C(\NCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H]3CC(=O)N(C3=O)[C@H](C(=O)N[C@H](C(=O)N1)CCCC(=O)O)Cc4c[nH]c[nH+]4)/NC(=O)C
InChIInChI1.03 InChI=1S/C29H40N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-21H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/p+1/t17-,18-,19-,20-,21-/m0/s1
InChIKeyInChI1.03 PGJAHAGEXUJGRQ-SXYSDOLCSA-O