PRD_002467

Mycoplanecin A

Created: 2023-05-05
Last modified:  2023-11-29

PRD_002467 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 8CIZ.

Chemical Details

Formal Charge0
Atom Count186
Chiral Atom Count12
Bond Count189
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameMycoplanecin A
Systematic Name (OpenEye OEToolkits)(2~{S},4~{R})-4-ethyl-~{N}-methyl-1-[(2~{S})-3-methyl-2-[methyl(2-oxidanylidenebutanoyl)amino]butanoyl]-~{N}-[(3~{S},6~{S},9~{S},11~{R},15~{S},18~{S},19~{R},25~{R},28~{S})-4,11,19,26-tetramethyl-6-(3-methylbutyl)-15,25-bis(2-methylpropyl)-2,5,8,14,17,21,24,27-octakis(oxidanylidene)-3-propan-2-yl-20-oxa-1,4,7,13,16,23,26-heptazatricyclo[26.3.0.0^{9,13}]hentriacontan-18-yl]pyrrolidine-2-carboxamide
FormulaC61 H102 N10 O13
Molecular Weight1,183.522
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CC[CH]1C[CH](N(C1)C(=O)[CH](C(C)C)N(C)C(=O)C(=O)CC)C(=O)N(C)[CH]2[CH](C)OC(=O)CNC(=O)[CH](CC(C)C)N(C)C(=O)[CH]3CCCN3C(=O)[CH](C(C)C)N(C)C(=O)[CH](CCC(C)C)NC(=O)[CH]4C[CH](C)CN4C(=O)[CH](CC(C)C)NC2=O
SMILESOpenEye OEToolkits2.0.7CCC1CC(N(C1)C(=O)C(C(C)C)N(C)C(=O)C(=O)CC)C(=O)N(C)C2C(OC(=O)CNC(=O)C(N(C(=O)C3CCCN3C(=O)C(N(C(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(C)C)C)CCC(C)C)C)C(C)C)C)CC(C)C)C
Canonical SMILESCACTVS3.385 CC[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)N(C)C(=O)C(=O)CC)C(=O)N(C)[C@H]2[C@@H](C)OC(=O)CNC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CCC(C)C)NC(=O)[C@@H]4C[C@@H](C)CN4C(=O)[C@H](CC(C)C)NC2=O
Canonical SMILESOpenEye OEToolkits2.0.7 CC[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)C)N(C)C(=O)C(=O)CC)C(=O)N(C)[C@H]2[C@H](OC(=O)CNC(=O)[C@H](N(C(=O)[C@@H]3CCCN3C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@@H](NC2=O)CC(C)C)C)CCC(C)C)C)C(C)C)C)CC(C)C)C
InChIInChI1.06 InChI=1S/C61H102N10O13/c1-19-40-29-46(71(32-40)61(83)50(37(11)12)67(17)59(81)47(72)20-2)58(80)68(18)51-39(14)84-48(73)30-62-52(74)44(27-35(7)8)65(15)57(79)43-22-21-25-69(43)60(82)49(36(9)10)66(16)55(77)41(24-23-33(3)4)63-53(75)45-28-38(13)31-70(45)56(78)42(26-34(5)6)64-54(51)76/h33-46,49-51H,19-32H2,1-18H3,(H,62,74)(H,63,75)(H,64,76)/t38-,39-,40-,41+,42+,43+,44-,45+,46+,49+,50+,51+/m1/s1
InChIKeyInChI1.06 ICFLLAYTOVAMGO-TWDQECAASA-N