PRD_000206

VANCOMYCIN AGLYCON

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

PRD_000206 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1GHG.

Chemical Details

Formal Charge0
Atom Count132
Chiral Atom Count9
Bond Count139
Aromatic Bond Count30
Toggle HydrogenToggle Labels

Chemical Component Summary

NameVANCOMYCIN AGLYCON
Systematic Name (OpenEye OEToolkits)n/a
FormulaC53 H52 Cl2 N8 O17
Molecular Weight1,143.929
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(O)C2c8cc(O)cc(O)c8c1c(O)ccc(c1)C5C(=O)NC(C(=O)N2)C(O)c7cc(Cl)c(Oc6cc4cc(Oc3ccc(cc3Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)NC4C(=O)N5)CC(=O)N)c6O)cc7
SMILESCACTVS3.370CN[CH](CC(C)C)C(=O)N[CH]1[CH](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[CH](O)[CH]6NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[CH](NC6=O)C(O)=O)c3O)c(Cl)c2
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC1C(c2ccc(c(c2)Cl)Oc3cc4cc(c3O)Oc5ccc(cc5Cl)C(C6C(=O)NC(c7cc(cc(c7-c8cc(ccc8O)C(C(=O)N6)NC(=O)C4NC(=O)C(NC1=O)CC(=O)N)O)O)C(=O)O)O)O)NC
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]6NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c7ccc(O)c(c7)c8c(O)cc(O)cc8[C@H](NC6=O)C(O)=O)c3O)c(Cl)c2
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](c2ccc(c(c2)Cl)Oc3cc4cc(c3O)Oc5ccc(cc5Cl)[C@H]([C@H]6C(=O)N[C@@H](c7cc(cc(c7-c8cc(ccc8O)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)O)C(=O)O)O)O)NC
InChIInChI1.03 InChI=1S/C53H52Cl2N8O17/c1-19(2)10-29(57-3)47(71)62-42-44(68)21-5-8-33(27(54)12-21)79-35-14-23-15-36(46(35)70)80-34-9-6-22(13-28(34)55)45(69)43-52(76)61-41(53(77)78)26-16-24(64)17-32(66)38(26)25-11-20(4-7-31(25)65)39(49(73)63-43)60-50(74)40(23)59-48(72)30(18-37(56)67)58-51(42)75/h4-9,11-17,19,29-30,39-45,57,64-66,68-70H,10,18H2,1-3H3,(H2,56,67)(H,58,75)(H,59,72)(H,60,74)(H,61,76)(H,62,71)(H,63,73)(H,77,78)/t29-,30?,39-,40-,41+,42+,43+,44-,45-/m1/s1
InChIKeyInChI1.03 JHIKFOISFAQTJQ-WRXFTAGKSA-N

Related Resource References

Resource NameReference
PubChem 445835, 71768130
ChEMBL CHEMBL439343
ChEBI CHEBI:75954, CHEBI:47724