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

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Basic information

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

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Chemical information

Composition
Formula: C31H30N6O3 / Number of atoms: 70 / Formula weight: 534.608 / Formal charge: 0
Others

6pr6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OWS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PR6
History
Create componentJul 12, 2019
Initial releaseJun 17, 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 12.01C2(c1ccccc1C=NN2C([C@H]=[C@H]c3cc(cc(c3OC)OC)Cc4c(nc(N)nc4)N)=O)c5ccc(C)cc5
CACTVS 3.385COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3N=Cc4ccccc4[CH]3c5ccc(C)cc5)c1OC
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)C2c3ccccc3C=NN2C(=O)C=Cc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N

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SMILES CANONICAL

CACTVS 3.385COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3N=Cc4ccccc4[C@@H]3c5ccc(C)cc5)c1OC
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)[C@H]2c3ccccc3C=NN2C(=O)/C=C/c4cc(cc(c4OC)OC)Cc5cnc(nc5N)N

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InChI

InChI 1.03InChI=1S/C31H30N6O3/c1-19-8-10-21(11-9-19)28-25-7-5-4-6-23(25)18-35-37(28)27(38)13-12-22-14-20(16-26(39-2)29(22)40-3)15-24-17-34-31(33)36-30(24)32/h4-14,16-18,28H,15H2,1-3H3,(H4,32,33,34,36)/b13-12+/t28-/m0/s1

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InChIKey

InChI 1.03YQJQZCMRSICFNE-DTQJJDMLSA-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-(4-methylphenyl)phthalazin-2(1H)-yl]prop-2-en-1-one
OpenEye OEToolkits 2.0.7(~{E})-3-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1~{S})-1-(4-methylphenyl)-1~{H}-phthalazin-2-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-6pr6:
S. aureus dihydrofolate reductase co-crystallized with para-tolyl-dihydropthalazine inhibitor and NADP(H)

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