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- ChemComp-OWG: 3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[... -

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Basic information

EntryDatabase: PDB chemical components / ID: OWG
NameName: 3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one

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Chemical information

Composition
Formula: C33H38N6O6 / Number of atoms: 83 / Formula weight: 614.691 / Formal charge: 0
Others

6prd

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OWG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PRD
History
Create componentJul 12, 2019
Initial releaseJun 17, 2020
External linksUniChem / ChemSpider / PubChem / 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 12.01c5(c(CCC(N1C(c2c(CN1)cc(OC)c(OC)c2)c3ccc(cc3)OC)=O)cc(Cc4c(nc(N)nc4)N)cc5OC)OC
CACTVS 3.385COc1ccc(cc1)[CH]2N(NCc3cc(OC)c(OC)cc23)C(=O)CCc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2c3cc(c(cc3CNN2C(=O)CCc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)[C@@H]2N(NCc3cc(OC)c(OC)cc23)C(=O)CCc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC
OpenEye OEToolkits 2.0.7COc1ccc(cc1)[C@H]2c3cc(c(cc3CNN2C(=O)CCc4cc(cc(c4OC)OC)Cc5cnc(nc5N)N)OC)OC

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InChI

InChI 1.03InChI=1S/C33H38N6O6/c1-41-24-9-6-20(7-10-24)30-25-16-27(43-3)26(42-2)15-22(25)18-37-39(30)29(40)11-8-21-12-19(14-28(44-4)31(21)45-5)13-23-17-36-33(35)38-32(23)34/h6-7,9-10,12,14-17,30,37H,8,11,13,18H2,1-5H3,(H4,34,35,36,38)/t30-/m0/s1

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InChIKey

InChI 1.03LGRHLMMHEUVVCK-PMERELPUSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}-1-[(1S)-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydrophthalazin-2(1H)-yl]propan-1-one
OpenEye OEToolkits 2.0.73-[5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-2,3-dimethoxy-phenyl]-1-[(1~{S})-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1~{H}-phthalazin-2-yl]propan-1-one

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PDB entries

Showing all 1 items

PDB-6prd:
S. aureus dihydrofolate reductase co-crystallized with para-methoxyphenyl-dimethyoxydihydropthalazine inhibitor and NADP(H)

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