PRD_000485

Deglucobalhimycin

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

PRD_000485 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1HHY.

Chemical Details

Formal Charge0
Atom Count156
Chiral Atom Count12
Bond Count164
Aromatic Bond Count30
Toggle HydrogenToggle Labels

Chemical Component Summary

NameDeglucobalhimycin
Systematic Name (OpenEye OEToolkits)n/a
FormulaC60 H65 Cl2 N9 O20
Molecular Weight1,303.112
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C6c9cc(O)cc(O)c9c1c(O)ccc(c1)C7NC(=O)C3c8cc(Oc2ccc(cc2Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)N3)CC(=O)N)c(O)c(Oc4ccc(cc4Cl)C(OC5OC(C)C(O)(O)C(N)(C)C5)C(C(=O)N6)NC7=O)c8
SMILESCACTVS3.370CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[CH](O[CH]6C[C](C)(N)C(O)(O)[CH](C)O6)[CH]7NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[CH](NC7=O)C(O)=O)c3O)c(Cl)c2
SMILESOpenEye OEToolkits1.7.6CC1C(C(CC(O1)OC2c3ccc(c(c3)Cl)Oc4cc5cc(c4O)Oc6ccc(cc6Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC7c8ccc(c(c8)-c9c(cc(cc9O)O)C(NC(=O)C2NC7=O)C(=O)O)O)CC(=O)N)NC(=O)C(CC(C)C)NC)O)(C)N)(O)O
Canonical SMILESCACTVS3.370 CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]6C[C@](C)(N)C(O)(O)[C@H](C)O6)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c8ccc(O)c(c8)c9c(O)cc(O)cc9[C@H](NC7=O)C(O)=O)c3O)c(Cl)c2
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1C([C@@](C[C@H](O1)O[C@@H]2c3ccc(c(c3)Cl)Oc4cc5cc(c4O)Oc6ccc(cc6Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7c8ccc(c(c8)-c9c(cc(cc9O)O)[C@H](NC(=O)[C@H]2NC7=O)C(=O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)(C)N)(O)O
InChIInChI1.03 InChI=1S/C60H65Cl2N9O20/c1-22(2)12-33(65-5)52(78)70-47-49(76)25-7-10-37(31(61)14-25)89-39-16-27-17-40(50(39)77)90-38-11-8-26(15-32(38)62)51(91-42-21-59(4,64)60(86,87)23(3)88-42)48-57(83)69-46(58(84)85)30-18-28(72)19-36(74)43(30)29-13-24(6-9-35(29)73)44(54(80)71-48)68-55(81)45(27)67-53(79)34(20-41(63)75)66-56(47)82/h6-11,13-19,22-23,33-34,42,44-49,51,65,72-74,76-77,86-87H,12,20-21,64H2,1-5H3,(H2,63,75)(H,66,82)(H,67,79)(H,68,81)(H,69,83)(H,70,78)(H,71,80)(H,84,85)/t23-,33-,34-,42-,44?,45?,46-,47+,48-,49+,51+,59-/m0/s1
InChIKeyInChI1.03 ABWSMPORYONAHZ-YWEMYBERSA-N

Related Resource References

Resource NameReference
PubChem 446082