EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:47491 - N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID

Default Structure
ChEBI IDCHEBI:47491
ChEBI NameN-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID
Stars
DownloadsMolfile
FormulaC30H31ClN2O7
Net Charge0
Average Mass567.038
Monoisotopic Mass566.18198
SMILES[H]OC(=O)C([H])([H])[C@@]([H])(C(=O)O[H])N([H])C(=O)C([H])([H])[C@@]1([H])O[C@]([H])(c2c([H])c([H])c([H])c3c([H])c([H])c([H])c([H])c23)c2c([H])c(Cl)c([H])c([H])c2N(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C1=O
InChIInChI=1S/C30H31ClN2O7/c1-30(2,3)16-33-23-12-11-18(31)13-21(23)27(20-10-6-8-17-7-4-5-9-19(17)20)40-24(28(33)37)15-25(34)32-22(29(38)39)14-26(35)36/h4-13,22,24,27H,14-16H2,1-3H3,(H,32,34)(H,35,36)(H,38,39)/t22-,24+,27+/m0/s1
InChIKeyGXDQAFKUUPODFF-CAKYRVLISA-N
ChEBI Ontology
Outgoing Relation(s)
N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACID (CHEBI:47491) is a unclassifieds (CHEBI:27189)
Synonyms  Source
N-{2-[TRANS-7-CHLORO-1-(2,2-DIMETHYL-PROPYL) -5-NAPHTHALEN-1-YL-2-OXO-1,2,3,5-TETRAHYDRO-BENZO[E] [1,4]OXAZEPIN-3-YL]-ACETYL}-ASPARTIC ACIDPDBeChem
N-{[(3R,5R)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-L-aspartic acidPDBeChem
Manual XrefsDatabases
IN0PDBeChem