PRD_000205

DESVANCOSAMINYL VANCOMYCIN

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

PRD_000205 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1RRV.

Chemical Details

Formal Charge0
Atom Count153
Chiral Atom Count14
Bond Count161
Aromatic Bond Count30
Toggle HydrogenToggle Labels

Chemical Component Summary

NameDESVANCOSAMINYL VANCOMYCIN
Systematic Name (OpenEye OEToolkits)n/a
FormulaC59 H62 Cl2 N8 O22
Molecular Weight1,306.07
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C3c1cc(O)cc(O)c1c2c(O)ccc(c2)C8C(=O)NC(C(=O)N3)C(O)c9ccc(Oc7c(OC4OC(CO)C(O)C(O)C4O)c6Oc5ccc(cc5Cl)C(O)C(NC(=O)C(NC)CC(C)C)C(=O)NC(C(=O)NC(c(c6)c7)C(=O)N8)CC(=O)N)c(Cl)c9
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[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)c(Cl)c2
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC1C(c2ccc(c(c2)Cl)Oc3cc4cc(c3OC5C(C(C(C(O5)CO)O)O)O)Oc6ccc(cc6Cl)C(C7C(=O)NC(c8cc(cc(c8-c9cc(ccc9O)C(C(=O)N7)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@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)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[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)Oc6ccc(cc6Cl)[C@H]([C@H]7C(=O)N[C@@H](c8cc(cc(c8-c9cc(ccc9O)[C@H](C(=O)N7)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/C59H62Cl2N8O22/c1-20(2)10-30(63-3)52(80)68-44-46(75)22-5-8-34(28(60)12-22)88-36-14-24-15-37(51(36)91-59-50(79)49(78)48(77)38(19-70)90-59)89-35-9-6-23(13-29(35)61)47(76)45-57(85)67-43(58(86)87)27-16-25(71)17-33(73)40(27)26-11-21(4-7-32(26)72)41(54(82)69-45)66-55(83)42(24)65-53(81)31(18-39(62)74)64-56(44)84/h4-9,11-17,20,30-31,38,41-50,59,63,70-73,75-79H,10,18-19H2,1-3H3,(H2,62,74)(H,64,84)(H,65,81)(H,66,83)(H,67,85)(H,68,80)(H,69,82)(H,86,87)
InChIKeyInChI1.03 QCHYVJAUGVHJHX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 71768141, 447876
ChEBI CHEBI:75953, CHEBI:47395