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- ChemComp-84X: 3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)am... -

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Basic information

EntryDatabase: PDB chemical components / ID: 84X
NameName: 3-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol

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Chemical information

Composition
Formula: C23H22N4O3 / Number of atoms: 52 / Formula weight: 402.446 / Formal charge: 0
Others

5xgj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 84X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XGJ
History
Create componentApr 19, 2017
Initial releaseApr 25, 2018
External linksUniChem / ChemSpider / 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

CACTVS 3.385Oc1cc(NCc2ccccc2)cc(c1)c3nc4ccoc4c(n3)N5CCOCC5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNc2cc(cc(c2)O)c3nc4ccoc4c(n3)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385Oc1cc(NCc2ccccc2)cc(c1)c3nc4ccoc4c(n3)N5CCOCC5
OpenEye OEToolkits 2.0.6c1ccc(cc1)CNc2cc(cc(c2)O)c3nc4ccoc4c(n3)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C23H22N4O3/c28-19-13-17(12-18(14-19)24-15-16-4-2-1-3-5-16)22-25-20-6-9-30-21(20)23(26-22)27-7-10-29-11-8-27/h1-6,9,12-14,24,28H,7-8,10-11,15H2

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InChIKey

InChI 1.03NOLJEVWXVAGNIQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-(4-morpholin-4-ylfuro[3,2-d]pyrimidin-2-yl)-5-[(phenylmethyl)amino]phenol

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PDB entries

Showing all 1 items

PDB-5xgj:
Crystal structure of PI3K complex with an inhibitor

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