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- ChemComp-560: 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 560
NameName: 5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

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Chemical information

Composition
Formula: C24H25N5O2 / Number of atoms: 56 / Formula weight: 415.488 / Formal charge: 0
Others

7rgj

Type: non-polymer / PDB classification: HETAIN / Three letter code: 560 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7RGJ
History
Create componentJul 16, 2021
Initial releaseMay 25, 2022
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 12.01CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1ccc(CN)cc1
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CN

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc3OCOc3c(c2)c4ccc(CN)cc4
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(c3c(c2)OCO3)c4ccc(cc4)CN

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InChI

InChI 1.03InChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m0/s1

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InChIKey

InChI 1.03IIAMZXQFRCVQRC-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.75-[(3~{R})-3-[7-[4-(aminomethyl)phenyl]-1,3-benzodioxol-5-yl]but-1-ynyl]-6-ethyl-pyrimidine-2,4-diamine

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PDB entries

Showing all 3 items

PDB-7reb:
E. coli dihydrofolate reductase complexed with 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223)

PDB-7rgj:
DfrA1 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223)

PDB-7rgk:
DfrA5 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223)

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