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- ChemComp-5N1: 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-y... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5N1
NameName: 6-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C22H21N5O2 / Number of atoms: 50 / Formula weight: 387.434 / Formal charge: 0
Others

5ecx

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5N1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5ECX
History
Create componentOct 26, 2015
Initial releaseMay 18, 2016
External linksUniChem / ChemSpider / PubChem / ZINC / 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 3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(cc3OCOc23)c4ccncc4
OpenEye OEToolkits 2.0.4CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc3c2OCO3)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(cc3OCOc23)c4ccncc4
OpenEye OEToolkits 2.0.4CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc3c2OCO3)c4ccncc4

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InChI

InChI 1.03InChI=1S/C22H21N5O2/c1-3-18-16(21(23)27-22(24)26-18)5-4-13(2)17-10-15(14-6-8-25-9-7-14)11-19-20(17)29-12-28-19/h6-11,13H,3,12H2,1-2H3,(H4,23,24,26,27)/t13-/m0/s1

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InChIKey

InChI 1.03NRVDPWMGAWNSHR-ZDUSSCGKSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.46-ethyl-5-[(3~{S})-3-(6-pyridin-4-yl-1,3-benzodioxol-4-yl)but-1-ynyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 1 items

PDB-5ecx:
Klebsiella pneumoniae DfrA1 complexed with NADPH and 6-ethyl-5-(3-(6-(pyridin-4-yl)benzo[d][1,3]dioxol-4-yl)but-1-yn-1-yl)pyrimidine-2,4-diamine

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