PRD_000209

Teicoplanin A2-2 beta-D-Glucopyranuronic acid

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

PRD_000209 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2XAD.

Chemical Details

Formal Charge0
Atom Count229
Chiral Atom Count23
Bond Count242
Aromatic Bond Count42
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Chemical Component Summary

NameTeicoplanin A2-2 beta-D-Glucopyranuronic acid
Systematic Name (OpenEye OEToolkits)n/a
FormulaC88 H97 Cl2 N9 O33
Molecular Weight1,879.658
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%13NC(=O)CCCCCCC(C)C
SMILESCACTVS3.370CC(C)CCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2c3Oc4ccc(C[CH]5NC(=O)[CH](N)c6ccc(O)c(Oc7cc(O)cc(c7)[CH](NC5=O)C(=O)N[CH]8C(=O)N[CH]9C(=O)N[CH]([CH](O[CH]%10O[CH](CO)[CH](O)[CH](O)[CH]%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[CH](C(O)=O)c%12cc(O)cc(O[CH]%13O[CH](CO)[CH](O)[CH](O)[CH]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl
SMILESOpenEye OEToolkits1.7.6CC(C)CCCCCCC(=O)NC1C(C(C(OC1Oc2c3cc4cc2Oc5ccc(cc5Cl)C(C6C(=O)NC(c7cc(cc(c7-c8cc(ccc8O)C(C(=O)N6)NC(=O)C4NC(=O)C9c1cc(cc(c1)Oc1cc(ccc1O)C(C(=O)NC(Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)OC1C(C(C(C(O1)CO)O)O)O)O)C(=O)O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)CO)O)O
Canonical SMILESCACTVS3.370 CC(C)CCCCCCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc2c3Oc4ccc(C[C@H]5NC(=O)[C@H](N)c6ccc(O)c(Oc7cc(O)cc(c7)[C@H](NC5=O)C(=O)N[C@H]8C(=O)N[C@H]9C(=O)N[C@@H]([C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10NC(C)=O)c%11ccc(Oc2cc8c3)c(Cl)c%11)C(=O)N[C@H](C(O)=O)c%12cc(O)cc(O[C@@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]%13O)c%12c%14cc9ccc%14O)c6)cc4Cl
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)CCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1Oc2c3cc4cc2Oc5ccc(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]9c1cc(cc(c1)Oc1cc(ccc1O)[C@H](C(=O)N[C@H](Cc1ccc(c(c1)Cl)O3)C(=O)N9)N)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)CO)O)O
InChIInChI1.03 InChI=1S/C88H97Cl2N9O33/c1-33(2)8-6-4-5-7-9-60(108)94-68-74(113)71(110)58(31-101)129-87(68)132-78-55-25-40-26-56(78)126-52-17-13-38(23-47(52)90)77(131-86-67(92-34(3)103)73(112)70(109)57(30-100)128-86)69-84(121)98-66(85(122)123)45-28-42(105)29-54(127-88-76(115)75(114)72(111)59(32-102)130-88)61(45)44-22-37(12-14-49(44)106)63(81(118)99-69)96-83(120)65(40)97-82(119)64-39-20-41(104)27-43(21-39)124-53-24-36(11-15-50(53)107)62(91)80(117)93-48(79(116)95-64)19-35-10-16-51(125-55)46(89)18-35/h10-18,20-29,33,48,57-59,62-77,86-88,100-102,104-107,109-115H,4-9,19,30-32,91H2,1-3H3,(H,92,103)(H,93,117)(H,94,108)(H,95,116)(H,96,120)(H,97,119)(H,98,121)(H,99,118)(H,122,123)/t48-,57?,58?,59+,62+,63?,64+,65?,66?,67?,68?,69?,70?,71?,72+,73?,74?,75-,76+,77?,86?,87?,88+/m0/s1
InChIKeyInChI1.03 GHOXVFYORXUCPY-OIFDLNRNSA-N