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- ChemComp-52I: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 52I
NameName: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2
Synonyms: (R,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-isobutylphthalazin-2(1H)-yl)prop-2-en-1-one

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Chemical information

Composition
Formula: C28H32N6O3 / Number of atoms: 69 / Formula weight: 500.592 / Formal charge: 0
Others

4elg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 52I / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ELG
History
Create componentApr 17, 2012
Initial releaseFeb 8, 2013
Modify synonymsJun 5, 2020
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 12.01O=C(\C=C\c1cc(cc(OC)c1OC)Cc2cnc(nc2N)N)N4N=Cc3ccccc3C4CC(C)C
CACTVS 3.370COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3CC(C)C)c1OC
OpenEye OEToolkits 1.7.6CC(C)CC1c2ccccc2C=NN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N

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SMILES CANONICAL

CACTVS 3.370COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@H]3CC(C)C)c1OC
OpenEye OEToolkits 1.7.6CC(C)C[C@@H]1c2ccccc2C=NN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N

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InChI

InChI 1.03InChI=1S/C28H32N6O3/c1-17(2)11-23-22-8-6-5-7-20(22)16-32-34(23)25(35)10-9-19-12-18(14-24(36-3)26(19)37-4)13-21-15-31-28(30)33-27(21)29/h5-10,12,14-17,23H,11,13H2,1-4H3,(H4,29,30,31,33)/b10-9+/t23-/m1/s1

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InChIKey

InChI 1.03ZISYTWICFLBNJQ-JJNABOQBSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1R)-1-(2-methylpropyl)phthalazin-2(1H)-yl]prop-2-en-1-one
OpenEye OEToolkits 1.7.6(E)-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1R)-1-(2-methylpropyl)-1H-phthalazin-2-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-4elg:
Structure-activity relationship guides enantiomeric preference among potent inhibitors of B. anthracis dihydrofolate reductase

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