PRD_000882

MonodeChloro- Teicoplanin A2-2

Created: 2012-08-27
Last modified:  2013-06-03

PRD_000882 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3VFJ.

Chemical Details

Formal Charge0
Atom Count229
Chiral Atom Count23
Bond Count242
Aromatic Bond Count42
Toggle HydrogenToggle Labels

Chemical Component Summary

NameMonodeChloro- Teicoplanin A2-2
Systematic Name (OpenEye OEToolkits)n/a
FormulaC88 H98 Cl N9 O33
Molecular Weight1,845.213
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc%14cc8ccc%14Oc5c(OC1OC(CO)C(O)C(O)C1NC(=O)CCCCCCC(C)C)c4Oc2ccc(cc2)C(OC3OC(C(O)C(O)C3NC(=O)C)CO)C%12NC(=O)C(NC(=O)C(c(c4)c5)NC(=O)C7c9cc(Oc6c(O)ccc(c6)C(N)C(=O)NC(C(=O)N7)C8)cc(O)c9)c%13cc(c%11c(OC%10OC(CO)C(O)C(O)C%10O)cc(O)cc%11C(C(=O)O)NC%12=O)c(O)cc%13
SMILESCACTVS3.370CC(C)CCCCCCC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1Oc2c3Oc4ccc(cc4)[CH](O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5NC(C)=O)[CH]6NC(=O)[CH](NC(=O)[CH]7NC(=O)[CH]8NC(=O)[CH](Cc9ccc(Oc2cc7c3)c(Cl)c9)NC(=O)[CH](N)c%10ccc(O)c(Oc%11cc(O)cc8c%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](NC6=O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CCCCCCC(=O)NC1C(C(C(OC1Oc2c3cc4cc2Oc5ccc(cc5Cl)CC6C(=O)NC(c7cc(cc(c7)Oc8cc(ccc8O)C(C(=O)N6)N)O)C(=O)NC4C(=O)NC9c1ccc(c(c1)-c1c(cc(cc1OC1C(C(C(C(O1)CO)O)O)O)O)C(NC(=O)C(C(c1ccc(cc1)O3)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)NC9=O)C(=O)O)O)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(cc4)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5NC(C)=O)[C@@H]6NC(=O)[C@H](NC(=O)[C@@H]7NC(=O)[C@H]8NC(=O)[C@@H](Cc9ccc(Oc2cc7c3)c(Cl)c9)NC(=O)[C@H](N)c%10ccc(O)c(Oc%11cc(O)cc8c%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](NC6=O)C(O)=O
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[C@@H]6C(=O)N[C@@H](c7cc(cc(c7)Oc8cc(ccc8O)[C@H](C(=O)N6)N)O)C(=O)N[C@H]4C(=O)N[C@@H]9c1ccc(c(c1)-c1c(cc(cc1O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)[C@H](NC(=O)[C@H]([C@@H](c1ccc(cc1)O3)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)NC9=O)C(=O)O)O)CO)O)O
InChIInChI1.03 InChI=1S/C88H98ClN9O33/c1-34(2)8-6-4-5-7-9-60(107)93-68-74(112)71(109)58(32-100)128-87(68)131-78-55-26-41-27-56(78)125-52-19-10-36(20-48(52)89)21-49-79(115)94-64(40-22-42(103)28-45(23-40)124-53-25-38(13-18-51(53)106)62(90)80(116)92-49)82(118)96-65(41)83(119)95-63-39-14-17-50(105)46(24-39)61-47(29-43(104)30-54(61)126-88-76(114)75(113)72(110)59(33-101)129-88)66(85(121)122)97-84(120)69(98-81(63)117)77(37-11-15-44(123-55)16-12-37)130-86-67(91-35(3)102)73(111)70(108)57(31-99)127-86/h10-20,22-30,34,49,57-59,62-77,86-88,99-101,103-106,108-114H,4-9,21,31-33,90H2,1-3H3,(H,91,102)(H,92,116)(H,93,107)(H,94,115)(H,95,119)(H,96,118)(H,97,120)(H,98,117)(H,121,122)/t49-,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 YQACSCJJDIQXSR-CNSWCNFNSA-N