PRD_001218

Dityromycin

Created: 2014-01-10
Last modified:  2014-04-02

PRD_001218 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4NVU.

Chemical Details

Formal Charge0
Atom Count181
Chiral Atom Count11
Bond Count188
Aromatic Bond Count18
Toggle HydrogenToggle Labels

Chemical Component Summary

NameDityromycin
Systematic Name (OpenEye OEToolkits)n/a
FormulaC67 H88 N10 O16
Molecular Weight1,289.473
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C4OC(C)C(N(C)C)C(=O)NC(C(=O)NC(c1ccccc1)C(=O)N2CCCC2C(=O)N(C)C(C(=O)N\C(=C(/CO)C3OC3)C(=O)N8C(C(=O)NC6C(=O)N(C)C(C(=O)N(C4=Cc7ccc(Oc5c(OC)ccc(c5)C6O)cc7)C)C(C)C)CCC8)C(C)C)C(C)C
SMILESCACTVS3.385COc1ccc2cc1Oc3ccc(cc3)C=C4N(C)C(=O)[CH](C(C)C)N(C)C(=O)[CH](NC(=O)[CH]5CCCN5C(=O)C(NC(=O)[CH](C(C)C)N(C)C(=O)[CH]6CCCN6C(=O)[CH](NC(=O)[CH](NC(=O)[CH]([CH](C)OC4=O)N(C)C)C(C)C)c7ccccc7)=C(CO)[CH]8CO8)[CH]2O
SMILESOpenEye OEToolkits1.7.6CC1C(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)NC(=C(CO)C3CO3)C(=O)N4CCCC4C(=O)NC5C(c6ccc(c(c6)Oc7ccc(cc7)C=C(C(=O)O1)N(C(=O)C(N(C5=O)C)C(C)C)C)OC)O)C(C)C)C)c8ccccc8)C(C)C)N(C)C
Canonical SMILESCACTVS3.385 COc1ccc2cc1Oc3ccc(cc3)\C=C4/N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)C(/NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](C)OC4=O)N(C)C)C(C)C)c7ccccc7)=C(CO)\[C@@H]8CO8)[C@@H]2O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)N/C(=C(\CO)/[C@@H]3CO3)/C(=O)N4CCC[C@H]4C(=O)N[C@H]5[C@@H](c6ccc(c(c6)Oc7ccc(cc7)/C=C(/C(=O)O1)\N(C(=O)[C@@H](N(C5=O)C)C(C)C)C)OC)O)C(C)C)C)c8ccccc8)C(C)C)N(C)C
InChIInChI1.03 InChI=1S/C67H88N10O16/c1-35(2)50-59(81)69-51(40-19-15-14-16-20-40)64(86)77-30-18-22-45(77)62(84)74(11)54(36(3)4)60(82)70-52(43(33-78)49-34-91-49)65(87)76-29-17-21-44(76)58(80)71-53-57(79)41-25-28-47(90-13)48(32-41)93-42-26-23-39(24-27-42)31-46(67(89)92-38(7)56(72(8)9)61(83)68-50)73(10)66(88)55(37(5)6)75(12)63(53)85/h14-16,19-20,23-28,31-32,35-38,44-45,49-51,53-57,78-79H,17-18,21-22,29-30,33-34H2,1-13H3,(H,68,83)(H,69,81)(H,70,82)(H,71,80)/b46-31?,52-43+
InChIKeyInChI1.03 RSUZULAECJTHIX-HMGAAVKQSA-N

Related Resource References

Resource NameReference
PubChem 73386672