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CHEBI:45818 - 4-[4-(DIMETHYLAMINO)-N-METHYL-L-PHENYLALANINE]-5-[(2S,5R)-5-[[[(3S)-1-AZABICYCLO-[2.2.2]OCT-3-YL]THIO]METHYL]-4-OXO-2-PIPERIDINECARBOXYLIC ACID]VIRGINIAMYCIN

Default Structure
ChEBI IDCHEBI:45818
ChEBI Name4-[4-(DIMETHYLAMINO)-N-METHYL-L-PHENYLALANINE]-5-[(2S,5R)-5-[[[(3S)-1-AZABICYCLO-[2.2.2]OCT-3-YL]THIO]METHYL]-4-OXO-2-PIPERIDINECARBOXYLIC ACID]VIRGINIAMYCIN
Stars
Last Modified16 May 2008
DownloadsMolfile
FormulaC53H67N9O10S
Net Charge0
Average Mass1022.239
Monoisotopic Mass1021.47316
SMILES[H]Oc1c(C(=O)N([H])[C@]2([H])C(=O)N([H])[C@]([H])(C([H])([H])C([H])([H])[H])C(=O)N3C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C(=O)N(C([H])([H])[H])[C@@]([H])(C([H])([H])c3c([H])c([H])c(N(C([H])([H])[H])C([H])([H])[H])c([H])c3[H])C(=O)N3C([H])([H])[C@@]([H])(C([H])([H])S[C@@]4([H])C([H])([H])N5C([H])([H])C([H])([H])C4([H])C([H])([H])C5([H])[H])C(=O)C([H])([H])[C@@]3([H])C(=O)N([H])[C@@]([H])(c3c([H])c([H])c([H])c([H])c3[H])C(=O)O[C@]2([H])C([H])([H])[H])nc([H])c([H])c1[H]
InChIInChI=1S/C53H67N9O10S/c1-6-37-50(68)61-23-11-14-38(61)51(69)59(5)40(26-32-16-18-36(19-17-32)58(3)4)52(70)62-28-35(30-73-43-29-60-24-20-33(43)21-25-60)42(64)27-39(62)47(65)57-45(34-12-8-7-9-13-34)53(71)72-31(2)44(48(66)55-37)56-49(67)46-41(63)15-10-22-54-46/h7-10,12-13,15-19,22,31,33,35,37-40,43-45,63H,6,11,14,20-21,23-30H2,1-5H3,(H,55,66)(H,56,67)(H,57,65)/t31-,35+,37-,38+,39+,40+,43+,44+,45+/m1/s1
InChIKeyWTHRRGMBUAHGNI-WIJQRAIISA-N
ChEBI Ontology
Outgoing Relation(s)
4-[4-(DIMETHYLAMINO)-N-METHYL-L-PHENYLALANINE]-5-[(2S,5R)-5-[[[(3S)-1-AZABICYCLO-[2.2.2]OCT-3-YL]THIO]METHYL]-4-OXO-2-PIPERIDINECARBOXYLIC ACID]VIRGINIAMYCIN (CHEBI:45818) is a unclassifieds (CHEBI:27189)
Synonyms  Source
4-[4-(DIMETHYLAMINO)-N-METHYL-L-PHENYLALANINE]-5-[(2S,5R)-5-[[[(3S)-1-AZABICYCLO-[2.2.2]OCT-3-YL]THIO]METHYL]-4-OXO-2-PIPERIDINECARBOXYLIC ACID]VIRGINIAMYCINPDBeChem
N-{(6R,9S,10R,13S,15aS,18R,22S,24aS)-18-{[(3R)-1-azabicyclo[2.2.2]oct-3-ylsulfanyl]methyl}-22-[4-(dimethylamino)benzyl]-6-ethyl-10,23-dimethyl-5,8,12,15,17,21,24-heptaoxo-13-phenyldocosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamidePDBeChem
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