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- ChemComp-84U: 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 84U
NameName: 3-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

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Chemical information

Composition
Formula: C23H21FN4O2S / Number of atoms: 52 / Formula weight: 436.502 / Formal charge: 0
Others

5xgh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 84U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5XGH
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(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5
OpenEye OEToolkits 2.0.6c1cc(ccc1CNc2cc(cc(c2)O)c3nc4ccsc4c(n3)N5CCOCC5)F

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SMILES CANONICAL

CACTVS 3.385Oc1cc(NCc2ccc(F)cc2)cc(c1)c3nc4ccsc4c(n3)N5CCOCC5
OpenEye OEToolkits 2.0.6c1cc(ccc1CNc2cc(cc(c2)O)c3nc4ccsc4c(n3)N5CCOCC5)F

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InChI

InChI 1.03InChI=1S/C23H21FN4O2S/c24-17-3-1-15(2-4-17)14-25-18-11-16(12-19(29)13-18)22-26-20-5-10-31-21(20)23(27-22)28-6-8-30-9-7-28/h1-5,10-13,25,29H,6-9,14H2

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InChIKey

InChI 1.03JKIPVCWQBMEVLI-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.63-[(4-fluorophenyl)methylamino]-5-(4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl)phenol

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PDB entries

Showing all 1 items

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

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