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- ChemComp-M1J: 4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholi... -

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Basic information

EntryDatabase: PDB chemical components / ID: M1J
NameName: 4-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine

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Chemical information

Composition
Formula: C18H23F2N7O2 / Number of atoms: 52 / Formula weight: 407.418 / Formal charge: 0
Others

6oac

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M1J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OAC
History
Create componentMar 18, 2019
Initial releaseJun 26, 2019
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem / SureChEMBL / 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 12.01c1(c(cc(N)nc1)C(F)F)c3nc(nc(N2CCOCC2C)n3)N4CCOCC4
CACTVS 3.385C[CH]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4
OpenEye OEToolkits 2.0.7CC1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N

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SMILES CANONICAL

CACTVS 3.385C[C@H]1COCCN1c2nc(nc(n2)c3cnc(N)cc3C(F)F)N4CCOCC4
OpenEye OEToolkits 2.0.7C[C@H]1COCCN1c2nc(nc(n2)N3CCOCC3)c4cnc(cc4C(F)F)N

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InChI

InChI 1.03InChI=1S/C18H23F2N7O2/c1-11-10-29-7-4-27(11)18-24-16(13-9-22-14(21)8-12(13)15(19)20)23-17(25-18)26-2-5-28-6-3-26/h8-9,11,15H,2-7,10H2,1H3,(H2,21,22)/t11-/m0/s1

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InChIKey

InChI 1.03SYKBZXMKAPICSO-NSHDSACASA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(difluoromethyl)-5-{4-[(3S)-3-methylmorpholin-4-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}pyridin-2-amine
OpenEye OEToolkits 2.0.74-[bis(fluoranyl)methyl]-5-[4-[(3~{S})-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]pyridin-2-amine

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PDB entries

Showing all 1 items

PDB-6oac:
PQR530 [(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine] bound to the PI3Ka catalytic subunit p110alpha

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