PRD_000210

Teicoplanin Aglycone

Created: 2012-02-08
Last modified:  2023-09-20

PRD_000210 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3MGB.

Chemical Details

Formal Charge0
Atom Count130
Chiral Atom Count8
Bond Count140
Aromatic Bond Count42

Chemical Component Summary

NameTeicoplanin Aglycone
Systematic Name (OpenEye OEToolkits)n/a
FormulaC58 H45 Cl2 N7 O18
Molecular Weight1,198.92
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C2c%11cc(O)cc(O)c%11c1c(O)ccc(c1)C7C(=O)NC(C(=O)N2)C(O)c%10ccc(Oc9cc6cc(Oc3ccc(cc3Cl)CC5NC(=O)C(N)c8ccc(O)c(Oc4cc(cc(O)c4)C(NC5=O)C(=O)NC6C(=O)N7)c8)c9O)c(Cl)c%10
SMILESCACTVS3.370N[CH]1C(=O)N[CH]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[CH](O)[CH]7NC(=O)[CH](NC(=O)[CH]5NC(=O)[CH](NC2=O)c8cc(O)cc(Oc9cc1ccc9O)c8)c%10ccc(O)c(c%10)c%11c(O)cc(O)cc%11[CH](NC7=O)C(O)=O)c4O)c(Cl)c3
SMILESOpenEye OEToolkits1.7.6c1cc2c(cc1CC3C(=O)NC(c4cc(cc(c4)Oc5cc(ccc5O)C(C(=O)N3)N)O)C(=O)NC6c7cc(c(c(c7)Oc8ccc(cc8Cl)C(C9C(=O)NC(c1cc(cc(c1-c1cc(ccc1O)C(C(=O)N9)NC6=O)O)O)C(=O)O)O)O)O2)Cl
Canonical SMILESCACTVS3.370 N[C@H]1C(=O)N[C@@H]2Cc3ccc(Oc4cc5cc(Oc6ccc(cc6Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]5NC(=O)[C@@H](NC2=O)c8cc(O)cc(Oc9cc1ccc9O)c8)c%10ccc(O)c(c%10)c%11c(O)cc(O)cc%11[C@H](NC7=O)C(O)=O)c4O)c(Cl)c3
Canonical SMILESOpenEye OEToolkits1.7.6 c1cc2c(cc1C[C@@H]3C(=O)N[C@@H](c4cc(cc(c4)Oc5cc(ccc5O)[C@H](C(=O)N3)N)O)C(=O)N[C@@H]6c7cc(c(c(c7)Oc8ccc(cc8Cl)[C@H]([C@H]9C(=O)N[C@@H](c1cc(cc(c1-c1cc(ccc1O)[C@H](C(=O)N9)NC6=O)O)O)C(=O)O)O)O)O2)Cl
InChIInChI1.03 InChI=1S/C58H45Cl2N7O18/c59-32-9-21-1-7-38(32)84-41-16-26-17-42(51(41)74)85-39-8-4-24(14-33(39)60)50(73)49-57(80)66-48(58(81)82)31-19-28(69)20-37(72)43(31)30-13-23(3-5-35(30)70)45(54(77)67-49)64-56(79)47(26)65-55(78)46-25-11-27(68)18-29(12-25)83-40-15-22(2-6-36(40)71)44(61)53(76)62-34(10-21)52(75)63-46/h1-9,11-20,34,44-50,68-74H,10,61H2,(H,62,76)(H,63,75)(H,64,79)(H,65,78)(H,66,80)(H,67,77)(H,81,82)/t34-,44?,45?,46?,47?,48?,49?,50?/m1/s1
InChIKeyInChI1.03 DKVBOUDTNWVDEP-VLPGWWDYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL2348244
PubChem 16170157, 16154789
ChEMBL CHEMBL2348244
ChEBI CHEBI:135904