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- ChemComp-5OI: (1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5OI
NameName: (1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine

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Chemical information

Composition
Formula: C18H22N4O / Number of atoms: 45 / Formula weight: 310.393 / Formal charge: 0
Others

7rj6

Type: non-polymer / PDB classification: HETAIN / Three letter code: 5OI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RJ6
History
Create componentJul 21, 2021
Initial releaseFeb 23, 2022
External linksUniChem / ChemSpider / ChEMBL / 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 12.01CC(C)CC(N)c1nc(CC)c2cc(ccc2n1)c1cnco1
CACTVS 3.385CCc1nc(nc2ccc(cc12)c3ocnc3)[CH](N)CC(C)C
OpenEye OEToolkits 2.0.7CCc1c2cc(ccc2nc(n1)C(CC(C)C)N)c3cnco3

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SMILES CANONICAL

CACTVS 3.385CCc1nc(nc2ccc(cc12)c3ocnc3)[C@@H](N)CC(C)C
OpenEye OEToolkits 2.0.7CCc1c2cc(ccc2nc(n1)[C@H](CC(C)C)N)c3cnco3

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InChI

InChI 1.03InChI=1S/C18H22N4O/c1-4-15-13-8-12(17-9-20-10-23-17)5-6-16(13)22-18(21-15)14(19)7-11(2)3/h5-6,8-11,14H,4,7,19H2,1-3H3/t14-/m0/s1

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InChIKey

InChI 1.03JYMYPMVQKKTROD-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1S)-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methylbutan-1-amine
OpenEye OEToolkits 2.0.7(1~{S})-1-[4-ethyl-6-(1,3-oxazol-5-yl)quinazolin-2-yl]-3-methyl-butan-1-amine

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PDB entries

Showing all 1 items

PDB-7rj6:
CRYSTAL STRUCTURE OF AP2 ASSOCIATED KINASE 1 ISOFORM 1 COMPLEXED WITH LIGAND (2R)-2-AMINO-N-[3-(DIFLUOROM ETHOXY)-4-(1,3-OXAZOL-5-YL)PHENYL]-4-METHYLPENTANAMIDE

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