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CHEBI:104122 - (2S,3S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-triazolyl]-3-(1H-indol-2-yl)-1-oxopropyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-2-[4-[(1S)-1-amino-3-methylbutyl]-1-triazolyl]-3-methyl-1-pentanone

ChEBI IDCHEBI:104122
ChEBI Name(2S,3S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-triazolyl]-3-(1H-indol-2-yl)-1-oxopropyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-2-[4-[(1S)-1-amino-3-methylbutyl]-1-triazolyl]-3-methyl-1-pentanone
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Last Modified3 March 2016
DownloadsMolfile
FormulaC54H75N17O6
Net Charge0
Average Mass1058.307
Monoisotopic Mass1057.60862
SMILESC#CCOCCOCCOCCNc1nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4n3)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1
InChIInChI=1S/C54H75N17O6/c1-6-25-75-27-29-77-30-28-76-26-16-57-52-59-53(61-54(60-52)69-23-19-67(20-24-69)51(74)49(38(5)7-2)71-36-47(63-65-71)43(55)31-37(3)4)68-21-17-66(18-22-68)50(73)48(34-41-33-40-10-8-9-11-45(40)58-41)70-35-46(62-64-70)44(56)32-39-12-14-42(72)15-13-39/h1,8-15,33,35-38,43-44,48-49,58,72H,7,16-32,34,55-56H2,2-5H3,(H,57,59,60,61)/t38-,43-,44-,48-,49-/m0/s1
InChIKeyLYPJMAWICLVTBU-DFUAESMTSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
(2S,3S)-1-[4-[4-[4-[(2S)-2-[4-[(1S)-1-amino-2-(4-hydroxyphenyl)ethyl]-1-triazolyl]-3-(1H-indol-2-yl)-1-oxopropyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-2-[4-[(1S)-1-amino-3-methylbutyl]-1-triazolyl]-3-methyl-1-pentanone (CHEBI:104122) is a N-arylpiperazine (CHEBI:46848)
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