CHEBI:188690 - Mps1-IN-2

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Mps1-IN-2
ChEBI ID CHEBI:188690
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C26H36N6O3
Net Charge 0
Average Mass 480.613
Monoisotopic Mass 480.28489
InChI InChI=1S/C26H36N6O3/c1-3-35-23-16-19(31-13-10-20(33)11-14-31)8-9-21(23)28-26-27-17-22-25(29-26)32(18-6-4-5-7-18)15-12-24(34)30(22)2/h8-9,16-18,20,33H,3-7,10-15H2,1-2H3,(H,27,28,29)
InChIKey WELBJLUKWAJOQV-UHFFFAOYSA-N
SMILES OC1CCN(CC1)C2=CC(OCC)=C(NC=3N=C4N(C5CCCC5)CCC(=O)N(C4=CN3)C)C=C2
Metabolite of Species Details
Phyllostachys violascens (NCBI:txid1903417) Found in stem (BTO:0001300). of strain Phyllostachys violascens cv. Viridisulcata See: MetaboLights Study
ChEBI Ontology
Outgoing Mps1-IN-2 (CHEBI:188690) is a piperidines (CHEBI:26151)
IUPAC Name
9-cyclopentyl-2-[2-ethoxy-4-(4-hydroxypiperidin-1-yl)anilino]-5-methyl-7,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
Manual Xref Database
24603929 ChemSpider
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