EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:46221 - (20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE

Default Structure
ChEBI IDCHEBI:46221
ChEBI Name(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE
Stars
Last Modified2 December 2009
DownloadsMolfile
FormulaC26H21N5O2
Net Charge0
Average Mass435.487
Monoisotopic Mass435.16952
SMILES[H]c1nc([H])n2c1C([H])([H])N([H])[C@@]1([H])C(=O)N(c3c([H])c([H])c([H])c4c([H])c([H])c(c([H])c34)Oc3c([H])c(c([H])c([H])c3C#N)C2([H])[H])C([H])([H])C1([H])[H]
InChIInChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1
InChIKeyUSPFJPDEADLGIG-HSZRJFAPSA-N
ChEBI Ontology
Outgoing Relation(s)
(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILE (CHEBI:46221) is a unclassifieds (CHEBI:27189)
Synonyms  Source
(20S)-19,20,21,22-TETRAHYDRO-19-OXO-5H-18,20-ETHANO-12,14-ETHENO-6,10-METHENO-18H-BENZ[D]IMIDAZO[4,3-K][1,6,9,12]OXATRIAZA-CYCLOOCTADECOSINE-9-CARBONITRILEPDBeChem
(5R)-30-oxo-19-oxa-2,6,10,12-tetraazahexacyclo[18.6.2.1~2,5~.1~14,18~.0~8,12~.0~23,27~]triaconta-1(27),8,10,14(29),15,17,20(28),21,23,25-decaene-17-carbonitrile (non-preferred name)PDBeChem
Manual XrefsDatabases
U49PDBeChem