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- ChemComp-G6Y: 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: G6Y
NameName: 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid

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Chemical information

Composition
Formula: C24H24N4O3 / Number of atoms: 55 / Formula weight: 416.472 / Formal charge: 0
Others

6ddp

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: G6Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6DDP
History
Create componentMay 11, 2018
Initial releaseMay 23, 2018
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 12.01c1(nc(nc(c1C#CC(c2cc(cc(c2)OC)c3ccc(cc3)C(O)=O)C)N)N)CC
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.6CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(OC)cc(c2)c3ccc(cc3)C(O)=O
OpenEye OEToolkits 2.0.6CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(cc(c2)OC)c3ccc(cc3)C(=O)O

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InChI

InChI 1.03InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1

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InChIKey

InChI 1.03OKJCHFXBCVXSIZ-AWEZNQCLSA-N

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SYSTEMATIC NAME

ACDLabs 12.013'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid
OpenEye OEToolkits 2.0.64-[3-[(2~{R})-4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]but-3-yn-2-yl]-5-methoxy-phenyl]benzoic acid

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PDB entries

Showing all 2 items

PDB-6ddp:
Mycobacterium tuberculosis Dihydrofolate Reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5'-methoxy[1,1'-biphenyl]-4-carboxylic acid

PDB-6de4:
Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid

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