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- ChemComp-9DR: 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9DR
NameName: 6-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C21H21N5O / Number of atoms: 48 / Formula weight: 359.424 / Formal charge: 0
Others

3sai

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9DR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3SAI
History
Create componentJun 8, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01n3c(c(C#CCc2cc(c1ccncc1)cc(OC)c2)c(nc3N)N)CC
CACTVS 3.370CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccncc3
OpenEye OEToolkits 1.7.2CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccncc3

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SMILES CANONICAL

CACTVS 3.370CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccncc3
OpenEye OEToolkits 1.7.2CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccncc3

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InChI

InChI 1.03InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)

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InChIKey

InChI 1.03COHGVYNMDPBQFR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-ethyl-5-{3-[3-methoxy-5-(pyridin-4-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.26-ethyl-5-[3-(3-methoxy-5-pyridin-4-yl-phenyl)prop-1-ynyl]pyrimidine-2,4-diamine

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PDB entries

Showing all 2 items

PDB-3sai:
Bacuills anthracis Dihydrofolate Reductase bound to propargyl-linked TMP analog, UCP1015

PDB-4kd7:
Human dihydrofolate reductase complexed with NADPH and 5-{3-[3-methoxy-5(pyridine-4-yl)phenyl]prop-1-yn-1-yl}-6-ethyl-pyrimidine-2,4-diamine

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