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CHEBI:52693 - BODIPY TR-X phallacidin

ChEBI IDCHEBI:52693
ChEBI NameBODIPY TR-X phallacidin
Stars
DefinitionA BODIPY dye conjugated to the bicyclic peptide phallacidin via an amide linkage.
Last Modified10 July 2009
SubmitterSteve
DownloadsMolfile
FormulaC67H81BF2N12O15S2
Net Charge0
Average Mass1407.396
Monoisotopic Mass1406.54469
SMILES[H][C@]1([C@@H](O)C(=O)NCCNC(=O)CCCCCCC(=O)COc2ccc(C3=[N+]4C(=Cc5ccc(-c6cccs6)n5[B-]4(F)F)C=C3)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@]2([H])Cc3c(nc4ccccc34)SC[C@]([H])(NC1=O)C(=O)N1C[C@@H](O)C[C@@]1([H])C(=O)N[C@@H](C)C(=O)N2
InChIInChI=1S/C67H81BF2N12O15S2/c1-36(2)55-62(92)79-56(57(87)64(94)72-26-25-71-54(86)16-8-6-5-7-12-41(84)33-97-43-21-17-38(18-22-43)50-23-19-39-28-40-20-24-51(53-15-11-27-98-53)82(40)68(69,70)81(39)50)63(93)76-49-34-99-65-45(44-13-9-10-14-46(44)77-65)30-47(59(89)75-48(60(90)78-55)31-67(4,96)35-83)74-58(88)37(3)73-61(91)52-29-42(85)32-80(52)66(49)95/h9-11,13-15,17-24,27-28,36-37,42,47-49,52,55-57,77,83,85,87,96H,5-8,12,16,25-26,29-35H2,1-4H3,(H,71,86)(H,72,94)(H,73,91)(H,74,88)(H,75,89)(H,76,93)(H,78,90)(H,79,92)/t37-,42-,47-,48-,49-,52-,55-,56+,57+,67+/m0/s1
InChIKeyBNRJPVFISZSJFM-XVDRHKDTSA-N
Roles Classification
Applications:
fluorochrome  A fluorescent dye used to stain biological specimens.
dye 
ChEBI Ontology
Outgoing Relation(s)
BODIPY TR-X phallacidin (CHEBI:52693) has functional parent 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (CHEBI:51107)
BODIPY TR-X phallacidin (CHEBI:52693) has functional parent phallacidin (CHEBI:52732)
BODIPY TR-X phallacidin (CHEBI:52693) has role fluorochrome (CHEBI:51217)
BODIPY TR-X phallacidin (CHEBI:52693) is a BODIPY dye (CHEBI:51123)
IUPAC Name 
{N-[2-({(2R)-2-[(2S,3aS,6S,9S,18R,23R,26S,29S)-29-[(2R)-2,3-dihydroxy-2-methylpropyl]-2-hydroxy-6-methyl-4,7,19,22,25,28,31-heptaoxo-26-(propan-2-yl)-1,2,3,3a,4,5,6,7,8,9,10,15,18,19-tetradecahydro-17H-18,9-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':5,6][1,5,8,11]thiatriazacyclopentadecino[15,14-b]indol-23-yl]-2-hydroxyacetyl}amino)ethyl]-8-oxo-9-[4-(2-{[5-(thiophen-2-yl)-1H-pyrrol-2-yl-κN]methylidene}-2H-pyrrol-5-yl-κN)phenoxy]nonanamidato}(difluoro)boron