PRD_000465

Argifin

Created: 2012-02-08
Last modified:  2023-09-20

PRD_000465 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1WB0.

Chemical Details

Formal Charge0
Atom Count89
Chiral Atom Count5
Bond Count90
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameArgifin
Systematic Name (OpenEye OEToolkits)(2R,5S,8S,11S,15S)-2,7-dimethyl-5-[3-[[N-(methylcarbamoyl)carbamimidoyl]amino]propyl]-3,6,9,13,17-pentakis(oxidanylidene)-8-(phenylmethyl)-1,4,7,10,14-pentazacycloheptadecane-11,15-dicarboxylic acid
FormulaC29 H41 N9 O10
Molecular Weight675.69
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C1NC(=O)CC(NC(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C1)C)CCCNC(=[N@H])NC(=O)NC)C)Cc2ccccc2)C(=O)O
SMILESCACTVS3.370CNC(=O)NC(=N)NCCC[CH]1NC(=O)[CH](C)NC(=O)C[CH](NC(=O)C[CH](NC(=O)[CH](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC1C(=O)NC(C(=O)N(C(C(=O)NC(CC(=O)NC(CC(=O)N1)C(=O)O)C(=O)O)Cc2ccccc2)C)CCCNC(=N)NC(=O)NC
Canonical SMILESCACTVS3.370 CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@H](NC(=O)C[C@H](NC(=O)[C@H](Cc2ccccc2)N(C)C1=O)C(O)=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 [H]/N=C(/NCCC[C@H]1C(=O)N([C@H](C(=O)N[C@@H](CC(=O)N[C@@H](CC(=O)N[C@@H](C(=O)N1)C)C(=O)O)C(=O)O)Cc2ccccc2)C)\NC(=O)NC
InChIInChI1.03 InChI=1S/C29H41N9O10/c1-15-23(41)35-17(10-7-11-32-28(30)37-29(48)31-2)25(43)38(3)20(12-16-8-5-4-6-9-16)24(42)36-19(27(46)47)14-22(40)34-18(26(44)45)13-21(39)33-15/h4-6,8-9,15,17-20H,7,10-14H2,1-3H3,(H,33,39)(H,34,40)(H,35,41)(H,36,42)(H,44,45)(H,46,47)(H4,30,31,32,37,48)/t15-,17+,18?,19-,20+/m1/s1
InChIKeyInChI1.03 UHBHXSDKGLPPGO-XAOHYQHJSA-N

Related Resource References

Resource NameReference
PubChem 449124
ChEMBL CHEMBL197199