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- ChemComp-34S: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 34S
NameName: (2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-2(1H)-yl]prop-2-en-1-one
Synonyms: (S,E)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one

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Chemical information

Composition
Formula: C30H28N6O3 / Number of atoms: 67 / Formula weight: 520.582 / Formal charge: 0
Others

4elb

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 34S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4ELB
History
Create componentApr 17, 2012
Initial releaseFeb 8, 2013
Modify synonymsMar 13, 2021
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)N5N=Cc3ccccc3C5c4ccccc4
CACTVS 3.370COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3c5ccccc5)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc3C=N2)c4ccccc4)Cc5cnc(nc5N)N

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SMILES CANONICAL

CACTVS 3.370COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3c5ccccc5)c1OC
OpenEye OEToolkits 1.7.6COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3C=N2)c4ccccc4)Cc5cnc(nc5N)N

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InChI

InChI 1.03InChI=1S/C30H28N6O3/c1-38-25-16-19(15-23-17-33-30(32)35-29(23)31)14-21(28(25)39-2)12-13-26(37)36-27(20-8-4-3-5-9-20)24-11-7-6-10-22(24)18-34-36/h3-14,16-18,27H,15H2,1-2H3,(H4,31,32,33,35)/b13-12+/t27-/m0/s1

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InChIKey

InChI 1.03NFQBNKYRVDDBSW-QSRYBZNWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-1-phenylphthalazin-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-[(1S)-1-phenyl-1H-phthalazin-2-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

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

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