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- ChemComp-ZM4: 3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: ZM4
NameName: 3'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide

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Chemical information

Composition
Formula: C24H25N5O / Number of atoms: 55 / Formula weight: 399.488 / Formal charge: 0
Others

7mqp

Type: non-polymer / PDB classification: HETAIN / Three letter code: ZM4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7MQP
History
Create componentMay 6, 2021
Initial releaseMay 11, 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)c1cc(ccc1C)c1ccc(cc1)C(N)=O
CACTVS 3.385CCc1nc(N)nc(N)c1C#C[CH](C)c2cc(ccc2C)c3ccc(cc3)C(N)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#CC(C)c2cc(ccc2C)c3ccc(cc3)C(=O)N

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SMILES CANONICAL

CACTVS 3.385CCc1nc(N)nc(N)c1C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(N)=O
OpenEye OEToolkits 2.0.7CCc1c(c(nc(n1)N)N)C#C[C@H](C)c2cc(ccc2C)c3ccc(cc3)C(=O)N

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InChI

InChI 1.03InChI=1S/C24H25N5O/c1-4-21-19(22(25)29-24(27)28-21)12-6-15(3)20-13-18(7-5-14(20)2)16-8-10-17(11-9-16)23(26)30/h5,7-11,13,15H,4H2,1-3H3,(H2,26,30)(H4,25,27,28,29)/t15-/m0/s1

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InChIKey

InChI 1.03YJUMTSDIAPDMCM-HNNXBMFYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013'-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4'-methyl[1,1'-biphenyl]-4-carboxamide
OpenEye OEToolkits 2.0.74-[3-[(2~{S})-4-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]but-3-yn-2-yl]-4-methyl-phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-7mqp:
E. coli dihydrofolate reductase complexed with 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228)

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