PRD_000484

Balhimycin

Created: 2012-02-03
Last modified:  2023-09-20

PRD_000484 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1GO6.

Chemical Details

Formal Charge0
Atom Count177
Chiral Atom Count17
Bond Count186
Aromatic Bond Count30
Toggle HydrogenToggle Labels

Chemical Component Summary

NameBalhimycin
Systematic Name (OpenEye OEToolkits)n/a
FormulaC66 H75 Cl2 N9 O25
Molecular Weight1,465.253
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C7c%10cc(O)cc(O)c%10c1c(O)ccc(c1)C8NC(=O)C3c9cc(Oc2ccc(cc2Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)N3)CC(=O)N)c(OC4OC(CO)C(O)C(O)C4O)c(Oc5ccc(cc5Cl)C(OC6OC(C)C(O)(O)C(N)(C)C6)C(C(=O)N7)NC8=O)c9
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[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10O)c(Cl)c2
SMILESOpenEye OEToolkits1.7.6CC1C(C(CC(O1)OC2c3ccc(c(c3)Cl)Oc4cc5cc(c4OC6C(C(C(C(O6)CO)O)O)O)Oc7ccc(cc7Cl)C(C(C(=O)NC(C(=O)NC5C(=O)NC8c9ccc(c(c9)-c1c(cc(cc1O)O)C(NC(=O)C2NC8=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@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)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[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)Oc7ccc(cc7Cl)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]8c9ccc(c(c9)-c1c(cc(cc1O)O)[C@H](NC(=O)[C@H]2NC8=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/C66H75Cl2N9O25/c1-23(2)12-34(71-5)57(87)76-49-51(83)26-7-10-38(32(67)14-26)98-40-16-28-17-41(56(40)102-64-54(86)53(85)52(84)42(22-78)100-64)99-39-11-8-27(15-33(39)68)55(101-44-21-65(4,70)66(95,96)24(3)97-44)50-62(92)75-48(63(93)94)31-18-29(79)19-37(81)45(31)30-13-25(6-9-36(30)80)46(59(89)77-50)74-60(90)47(28)73-58(88)35(20-43(69)82)72-61(49)91/h6-11,13-19,23-24,34-35,42,44,46-55,64,71,78-81,83-86,95-96H,12,20-22,70H2,1-5H3,(H2,69,82)(H,72,91)(H,73,88)(H,74,90)(H,75,92)(H,76,87)(H,77,89)(H,93,94)/t24?,34?,35?,42?,44?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,64?,65-/m0/s1
InChIKeyInChI1.03 WGNYATXHHZVWKP-RRLINTIDSA-N

Related Resource References

Resource NameReference
PubChem 445877