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- ChemComp-G8J: 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: G8J
NameName: 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C22H23N5O / Number of atoms: 51 / Formula weight: 373.451 / Formal charge: 0
Others

6de5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G8J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DE5
History
Create componentMay 14, 2018
Initial releaseMay 23, 2018
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

ACDLabs 12.01c3(CC)c(C#CC(c1c(ccc(c1)c2ccncc2)OC)C)c(nc(n3)N)N
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2OC)c3ccncc3
OpenEye OEToolkits 2.0.6CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2OC)c3ccncc3

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2OC)c3ccncc3
OpenEye OEToolkits 2.0.6CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2OC)c3ccncc3

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InChI

InChI 1.03InChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)/t14-/m0/s1

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InChIKey

InChI 1.03PPKWGSTVAQFAGZ-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.66-ethyl-5-[(3~{S})-3-(2-methoxy-5-pyridin-4-yl-phenyl)but-1-ynyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-6de5:
Mycobacterium tuberculosis Rv2671 complexed with beta-NADPH and 6-ethyl-5-{(3S)-3-[2-methoxy-5-(pyridin-4-yl)phenyl]but-1-yn-1-yl}pyrimidine-2,4-diamine

PDB-6nd2:
Staphylococcus aureus Dihydrofolate Reductase complexed with NADPH and 6-ETHYL-5-[(3R)-3-[2-METHOXY-5-(PYRIDIN-4-YL)PHENYL]BUT-1-YN-1-YL]PYRIMIDINE-2,4-DIAMINE (UCP1063)

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