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- BIRD-PRD_000882: MonodeChloro- Teicoplanin A2-2 -

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Basic information

EntryDatabase: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000882
StatusStatus: REF ONLY
NameMonodeChloro- Teicoplanin A2-2

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BIRD information

TypeGlycopeptide / Antibiotic
Details
  • TEICOPLANIN IS A FAMILY OF TETRACYCLIC GLYCOPEPTIDE ANTIBIOTICS. THE SCAFFOLD IS A HEPTAPEPTIDE FURTHER GLYCOSYLATED BY THREE MONO SACCHARIDES: MANNOSE, N-ACETYLGLUCOSAMINE AND BETA-D-GLUCOSAMINE AND ONLY DIFFER BY THE SIDE CHAIN ATTACHED TO THE LATTER. TEICOPLANIN A2-2 HAS 8-METHYLNONANOIC ACID ATTACHED TO GLUCOSAMINE. HERE, TEICOPLANIN A2-2 WAS UNDER RADIATION DAMAGE, WHICH CAUSES THE LOSS OF ONE CHLORINE ATOM.
DownloadsMolecular definition / Chemical definition / Family definition
Annotation
Source
  • Actinoplanes teichomyceticus (bacteria), :
Familyglycopeptide antibiotic

Chloroorienticin A / Vancomycin / DESVANCOSAMINYL VANCOMYCIN ...Chloroorienticin A / Vancomycin / DESVANCOSAMINYL VANCOMYCIN / VANCOMYCIN AGLYCON / Decaplanin / Teicoplanin A2-2 beta-D-Glucopyranuronic acid / Teicoplanin Aglycone / BIRD: PRD_000211 / Balhimycin / Deglucobalhimycin / MonodeChloro- Teicoplanin A2-2 / desulfo-A47934 / teicoplanin

Related structures
  • carboxy-decarboxamido-vancomycin hydrate / CCDC: VANCMN / Reference
  • Vancomycin-N-acetyl-D-alanine-D-alanine / CCDC: COGQIY / Reference
  • Vancomycin M43A hydrate / CCDC: VADNET / Reference
  • Vancomycin dichloride acetic acid hydrate / CCDC: TUCMEJ / Reference
  • Vancomycin acetate dichloride hydrate / CCDC: TUCMEJ01 / PubMed / Reference
  • tetrakis(balhimycin) dicitrate triacetate 2-methyl-2,4-pentanediol hydrate, seqres A7 LEU*-TYR*-ASN-GLY*-GLY*-TYR*-GLY* / CCDC: NOSVOG / Reference
  • ureido-balhimycin hydrate / CCDC: HICHUW / Reference
  • Sodium N-acetyl-D-alanyl-D-alanine vancomycin 2-(4-morpholino)ethylsulfonate polyethylene glycol decahydrate, seqres C6 SER*!-ASN-GLY*-GLY*-SER*!,UND, A2 LEU-SER*!, A2 SER*!-GLY*, A2 ALA*-ALA / CCDC: LOKFOH / PubMed / Reference
  • hexakis(Vancomycin) hexakis(N-acetyl-D-alanyl-D-alanine) sulfate dioxane solvate hydrate, seqres C6 SER*!-ASN-GLY*-GLY*-SER*!,UND, A2 LEU-SER*!, A2 SER*!-GLY*, A2 ALA*-ALA / CCDC: LOKFUN / PubMed / Reference
  • hexakis(Vancomycin) hexakis(N,N'-diacetyllysyl-D-alanyl-D-lactate) hydrate, seqres C6 SER*!-ASN-GLY*-GLY*-SER*!,UND, A2 LEU-SER*!, A2 SER*!-GLY*, A2 LYS*-ALA* / CCDC: LOKGAU / PubMed / Reference
  • aqua-vancomycin-copper(ii) hemikis(sodium chloride) hydrate / CCDC: NIXMAJ / PubMed / Reference
  • bis(vancomycinium) monohydrogen phosphate sodium trichloride hydrate / CCDC: WUPWAG / Reference
  • bis(vancomycinium) N-acetyl-D-alaninate sodium trichloride tritriacontahydrate / CCDC: WUPWEK / Reference

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Chemical information

Composition
Formula: C88H98ClN9O33 / Formula weight: 1845.213
OthersType: peptide-like
History
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01Clc%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
CACTVS 3.370CC(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
OpenEye OEToolkits 1.7.6CC(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

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SMILES CANONICAL

CACTVS 3.370CC(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
OpenEye OEToolkits 1.7.6CC(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

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03YQACSCJJDIQXSR-CNSWCNFNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S,2R,19S,22R,34R,37S,40R,52R)-2-{[(2R,3S,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-22-amino-15-chloro-64-({(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(8-methylnonanoyl)amino]tetrahydro-2H-pyran-2-yl}oxy)-26,31,44,49-tetrahydroxy-21,35,38,54,56,59-hexaoxo-47-{[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2~3,6~.2~14,17~.2~19,34~.1~8,12~.1~23,27~.1~29,33~.1~41,45~.0~10,37~.0~46,51~]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid (non-preferred name) #

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