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- ChemComp-R0Y: (2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxy-3,4-dihydrophthalazin-2(... -

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Basic information

EntryDatabase: PDB chemical components / ID: R0Y
NameName: (2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxy-3,4-dihydrophthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}prop-2-en-1-one

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Chemical information

Composition
Formula: C29H32N6O5 / Number of atoms: 72 / Formula weight: 544.602 / Formal charge: 0
Others

6prb

Type: non-polymer / PDB classification: HETAIN / Three letter code: R0Y / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PRB
History
Create componentJan 22, 2020
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 12.01c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)[C@H]=CC(=O)N3C(c4c(C=N3)cc(c(c4)OC)OC)C5CC5)N
CACTVS 3.385COc1cc2C=NN([CH](C3CC3)c2cc1OC)C(=O)C=Cc4cc(Cc5cnc(N)nc5N)cc(OC)c4OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)C=CC(=O)N2C(c3cc(c(cc3C=N2)OC)OC)C4CC4)Cc5cnc(nc5N)N

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SMILES CANONICAL

CACTVS 3.385COc1cc2C=NN([C@@H](C3CC3)c2cc1OC)C(=O)\C=C\c4cc(Cc5cnc(N)nc5N)cc(OC)c4OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3cc(c(cc3C=N2)OC)OC)C4CC4)Cc5cnc(nc5N)N

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InChI

InChI 1.03InChI=1S/C29H32N6O5/c1-37-22-12-19-15-33-35(26(17-5-6-17)21(19)13-23(22)38-2)25(36)8-7-18-9-16(11-24(39-3)27(18)40-4)10-20-14-32-29(31)34-28(20)30/h7-9,11-15,17,26H,5-6,10H2,1-4H3,(H4,30,31,32,34)/b8-7+/t26-/m0/s1

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InChIKey

InChI 1.03WEOHMFQXNAIIAE-GJTXFRBNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-1-[(1S)-1-cyclopropyl-6,7-dimethoxyphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl}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-cyclopropyl-6,7-dimethoxy-1~{H}-phthalazin-2-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-6prb:
S. aureus dihydrofolate reductase co-crystallized with cyclopropyl-dimethyoxydihydropthalazine inhibitor and NADP(H)

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