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

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Basic information

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

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Chemical information

Composition
Formula: C29H36N6O3 / Number of atoms: 74 / Formula weight: 516.635 / Formal charge: 0
Others

6pr9

Type: non-polymer / PDB classification: HETAIN / Three letter code: OWV / Model coordinates PDB-ID: 6PR9
History
Create componentJul 12, 2019
Initial releaseJun 17, 2020
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 12.01c3(\C=C\C(N2C(c1ccccc1CN2)C(CC)CC)=O)cc(cc(c3OC)OC)Cc4c(nc(N)nc4)N
CACTVS 3.385CCC(CC)[CH]1N(NCc2ccccc12)C(=O)C=Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC
OpenEye OEToolkits 2.0.7CCC(CC)C1c2ccccc2CNN1C(=O)C=Cc3cc(cc(c3OC)OC)Cc4cnc(nc4N)N

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SMILES CANONICAL

CACTVS 3.385CCC(CC)[C@@H]1N(NCc2ccccc12)C(=O)/C=C/c3cc(Cc4cnc(N)nc4N)cc(OC)c3OC
OpenEye OEToolkits 2.0.7CCC(CC)[C@H]1c2ccccc2CNN1C(=O)/C=C/c3cc(cc(c3OC)OC)Cc4cnc(nc4N)N

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InChI

InChI 1.03InChI=1S/C29H36N6O3/c1-5-19(6-2)26-23-10-8-7-9-21(23)17-33-35(26)25(36)12-11-20-13-18(15-24(37-3)27(20)38-4)14-22-16-32-29(31)34-28(22)30/h7-13,15-16,19,26,33H,5-6,14,17H2,1-4H3,(H4,30,31,32,34)/b12-11+/t26-/m0/s1

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InChIKey

InChI 1.03NVYBVAIPWQNGSG-GIPLCNRYSA-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-(pentan-3-yl)-3,4-dihydrophthalazin-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-pentan-3-yl-3,4-dihydro-1~{H}-phthalazin-2-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-6pr9:
S. aureus dihydrofolate reductase co-crystallized with 1-ethylpropyl-dihydropthalazine inhibitor and NADP(H)

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