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- ChemComp-X9H: N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: X9H
NameName: N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

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Chemical information

Composition
Formula: C23H20N6O / Number of atoms: 50 / Formula weight: 396.445 / Formal charge: 0
Others

8f1h

Type: non-polymer / PDB classification: HETAIN / Three letter code: X9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8F1H
History
Create componentNov 7, 2022
Initial releaseNov 8, 2023
External linksUniChem / ChemSpider / ChEBI / ChemicalBook / DrugBank / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01C=CC(=O)NC1C=C(C)c2c(c3c(ncnc3N)n2C1)c1cc2ccccc2nc1
CACTVS 3.385CC1=C[CH](Cn2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C
OpenEye OEToolkits 2.0.7CC1=CC(Cn2c1c(c3c2ncnc3N)c4cc5ccccc5nc4)NC(=O)C=C

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SMILES CANONICAL

CACTVS 3.385CC1=C[C@@H](Cn2c3ncnc(N)c3c(c4cnc5ccccc5c4)c12)NC(=O)C=C
OpenEye OEToolkits 2.0.7CC1=C[C@@H](Cn2c1c(c3c2ncnc3N)c4cc5ccccc5nc4)NC(=O)C=C

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InChI

InChI 1.06InChI=1S/C23H20N6O/c1-3-18(30)28-16-8-13(2)21-19(15-9-14-6-4-5-7-17(14)25-10-15)20-22(24)26-12-27-23(20)29(21)11-16/h3-10,12,16H,1,11H2,2H3,(H,28,30)(H2,24,26,27)/t16-/m0/s1

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InChIKey

InChI 1.06MKCYPWYURWOKST-INIZCTEOSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(5P,8S,10R)-4-amino-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
OpenEye OEToolkits 2.0.7~{N}-[(8~{S})-4-azanyl-6-methyl-5-quinolin-3-yl-8,9-dihydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide

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PDB entries

Showing all 1 items

PDB-8f1h:
EGFR kinase in complex with TAS6417 (CLN-081)

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