PRD_001158

Teicoplanin pseudoaglycone

Created: 2013-09-03
Last modified:  2014-09-03

PRD_001158 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4MFL.

Chemical Details

Formal Charge0
Atom Count200
Chiral Atom Count23
Bond Count213
Aromatic Bond Count42
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Chemical Component Summary

NameTeicoplanin pseudoaglycone
Systematic Name (OpenEye OEToolkits)n/a
FormulaC78 H79 Cl2 N9 O32
Molecular Weight1,725.409
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc7c6Oc%14cc3cc(Oc1ccc(cc1Cl)C(OC2OC(C(O)C(O)C2NC(=O)C)CO)C%11NC(=O)C(NC(=O)C3NC(=O)C5c8cc(Oc4c(O)ccc(c4)C(N)C(=O)NC(C(=O)N5)Cc(cc6)c7)cc(O)c8)c%12cc(c%10c(OC9OC(CO)C(O)C(O)C9O)cc(O)cc%10C(C(=O)O)NC%11=O)c(O)cc%12)c%14OC%13OC(CO)C(O)C(O)C%13N
SMILESCACTVS3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH]3NC(=O)[CH](NC(=O)[CH]4NC(=O)[CH]5NC(=O)[CH](Cc6ccc(Oc7cc4cc(Oc8ccc2cc8Cl)c7O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9N)c(Cl)c6)NC(=O)[CH](N)c%10ccc(O)c(Oc%11cc(O)cc5c%11)c%10)c%12ccc(O)c(c%12)c%13c(O[CH]%14O[CH](CO)[CH](O)[CH](O)[CH]%14O)cc(O)cc%13[CH](NC3=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(=O)NC1C(C(C(OC1OC2c3ccc(c(c3)Cl)Oc4cc5cc(c4OC6C(C(C(C(O6)CO)O)O)N)Oc7ccc(cc7Cl)CC8C(=O)NC(c9cc(cc(c9)Oc1cc(ccc1O)C(C(=O)N8)N)O)C(=O)NC5C(=O)NC1c3ccc(c(c3)-c3c(cc(cc3OC3C(C(C(C(O3)CO)O)O)O)O)C(NC(=O)C2NC1=O)C(=O)O)O)CO)O)O
Canonical SMILESCACTVS3.385 CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]2[C@@H]3NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H]5NC(=O)[C@@H](Cc6ccc(Oc7cc4cc(Oc8ccc2cc8Cl)c7O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9N)c(Cl)c6)NC(=O)[C@H](N)c%10ccc(O)c(Oc%11cc(O)cc5c%11)c%10)c%12ccc(O)c(c%12)c%13c(O[C@H]%14O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%14O)cc(O)cc%13[C@H](NC3=O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2c3ccc(c(c3)Cl)Oc4cc5cc(c4O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)N)Oc7ccc(cc7Cl)C[C@@H]8C(=O)N[C@@H](c9cc(cc(c9)Oc1cc(ccc1O)[C@H](C(=O)N8)N)O)C(=O)N[C@H]5C(=O)N[C@@H]1c3ccc(c(c3)-c3c(cc(cc3O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)[C@H](NC(=O)[C@H]2NC1=O)C(=O)O)O)CO)O)O
InChIInChI1.03 InChI=1S/C78H79Cl2N9O32/c1-25(93)83-58-64(102)61(99)49(23-91)118-77(58)120-67-29-5-9-43(38(80)15-29)115-47-18-31-17-46(68(47)121-76-53(82)63(101)60(98)48(22-90)117-76)114-42-8-2-26(10-37(42)79)11-39-69(105)85-55(30-12-32(94)19-34(13-30)113-44-16-27(3-7-41(44)97)52(81)70(106)84-39)72(108)87-56(31)73(109)86-54-28-4-6-40(96)35(14-28)51-36(57(75(111)112)88-74(110)59(67)89-71(54)107)20-33(95)21-45(51)116-78-66(104)65(103)62(100)50(24-92)119-78/h2-10,12-21,39,48-50,52-67,76-78,90-92,94-104H,11,22-24,81-82H2,1H3,(H,83,93)(H,84,106)(H,85,105)(H,86,109)(H,87,108)(H,88,110)(H,89,107)(H,111,112)/t39-,48?,49?,50?,52-,53?,54?,55+,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,67?,76?,77?,78?/m1/s1
InChIKeyInChI1.03 NROYOOGFEWKMMB-YXSILKSHSA-N

Related Resource References

Resource NameReference
PubChem 16137426