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- ChemComp-B1I: N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: B1I
NameName: N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine

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Chemical information

Composition
Formula: C19H24FN5O / Number of atoms: 50 / Formula weight: 357.425 / Formal charge: 0
Others

7sse

Type: non-polymer / PDB classification: HETAIN / Three letter code: B1I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7SSE
History
Create componentNov 11, 2021
Initial releaseDec 15, 2021
External linksUniChem / ChemSpider / 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 12.01Fc1cccc(c1)N1CCCC(C1)Nc1cc(ncn1)N1CCOCC1
CACTVS 3.385Fc1cccc(c1)N2CCC[CH](C2)Nc3cc(ncn3)N4CCOCC4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)N2CCCC(C2)Nc3cc(ncn3)N4CCOCC4

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SMILES CANONICAL

CACTVS 3.385Fc1cccc(c1)N2CCC[C@H](C2)Nc3cc(ncn3)N4CCOCC4
OpenEye OEToolkits 2.0.7c1cc(cc(c1)F)N2CCC[C@H](C2)Nc3cc(ncn3)N4CCOCC4

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InChI

InChI 1.03InChI=1S/C19H24FN5O/c20-15-3-1-5-17(11-15)25-6-2-4-16(13-25)23-18-12-19(22-14-21-18)24-7-9-26-10-8-24/h1,3,5,11-12,14,16H,2,4,6-10,13H2,(H,21,22,23)/t16-/m1/s1

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InChIKey

InChI 1.03JEUVMKMFSZNWAD-MRXNPFEDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(3R)-1-(3-fluorophenyl)piperidin-3-yl]-6-(morpholin-4-yl)pyrimidin-4-amine
OpenEye OEToolkits 2.0.7~{N}-[(3~{R})-1-(3-fluorophenyl)piperidin-3-yl]-6-morpholin-4-yl-pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-7sse:
Crystal structure of the WDR domain of human DCAF1 in complex with CYCA-117-70

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