PRD_000487

Tsushimycin

Created: 2012-02-01
Last modified:  2023-09-20

PRD_000487 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1W3M.

Chemical Details

Formal Charge0
Atom Count185
Chiral Atom Count12
Bond Count187
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameTsushimycin
Systematic Name (OpenEye OEToolkits)n/a
FormulaC59 H93 N13 O20
Molecular Weight1,304.445
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CC(NC(=O)C\C=C/CCCCCCCC(C)C)C(=O)NC1C(=O)N3C(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC1C)CCC2)C(C)C)C(N)C)CC(=O)O)CC(=O)O)C(C(=O)O)C)CCCC3
SMILESCACTVS3.370CC(C)CCCCCCCC=CCC(=O)N[CH](CC(O)=O)C(=O)N[CH]1[CH](C)NC(=O)[CH]2CCCN2C(=O)[CH](NC(=O)[CH](NC(=O)CNC(=O)[CH](CC(O)=O)NC(=O)CNC(=O)[CH](CC(O)=O)NC(=O)[CH](NC(=O)[CH]3CCCCN3C1=O)[CH](C)C(O)=O)[CH](C)N)C(C)C
SMILESOpenEye OEToolkits1.7.6CC1C(C(=O)N2CCCCC2C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)N1)C(C)C)C(C)N)CC(=O)O)CC(=O)O)C(C)C(=O)O)NC(=O)C(CC(=O)O)NC(=O)CC=CCCCCCCCC(C)C
Canonical SMILESCACTVS3.370 CC(C)CCCCCCC\C=C/CC(=O)N[C@@H](CC(O)=O)C(=O)N[C@H]1[C@@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H]3CCCCN3C1=O)[C@H](C)C(O)=O)[C@@H](C)N)C(C)C
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]1[C@@H](C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N1)C(C)C)[C@@H](C)N)CC(=O)O)CC(=O)O)[C@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C/C=C\CCCCCCCC(C)C
InChIInChI1.03 InChI=1S/C59H93N13O20/c1-30(2)19-14-12-10-8-9-11-13-15-22-40(73)64-37(27-45(80)81)52(84)70-49-34(7)63-53(85)39-21-18-24-72(39)57(89)46(31(3)4)68-56(88)48(33(6)60)67-42(75)29-62-50(82)35(25-43(76)77)65-41(74)28-61-51(83)36(26-44(78)79)66-55(87)47(32(5)59(91)92)69-54(86)38-20-16-17-23-71(38)58(49)90/h13,15,30-39,46-49H,8-12,14,16-29,60H2,1-7H3,(H,61,83)(H,62,82)(H,63,85)(H,64,73)(H,65,74)(H,66,87)(H,67,75)(H,68,88)(H,69,86)(H,70,84)(H,76,77)(H,78,79)(H,80,81)(H,91,92)/t32-,33?,34+,35?,36?,37?,38-,39+,46?,47?,48?,49-/m0/s1
InChIKeyInChI1.03 BYWOWQCRVFUOLF-PNTXLYRMSA-N

Related Resource References

Resource NameReference
PubChem 162932536