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- ChemComp-OWP: (2E)-1-[(1S)-1-benzylphthalazin-2(1H)-yl]-3-{5-[(2,4-diaminopyrim... -

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Basic information

EntryDatabase: PDB chemical components / ID: OWP
NameName: (2E)-1-[(1S)-1-benzylphthalazin-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: C31H32N6O3 / Number of atoms: 72 / Formula weight: 536.624 / Formal charge: 0
Others

6pr7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: OWP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6PR7
History
Create componentJul 12, 2019
Modify formulaJan 17, 2020
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 12.01c1(nc(N)ncc1Cc2cc(c(c(c2)OC)OC)\C=C\C(N3C(c4ccccc4CN3)Cc5ccccc5)=O)N
CACTVS 3.385COc1cc(Cc2cnc(N)nc2N)cc(C=CC(=O)N3NCc4ccccc4[CH]3Cc5ccccc5)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)C=CC(=O)N2C(c3ccccc3CN2)Cc4ccccc4)Cc5cnc(nc5N)N

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SMILES CANONICAL

CACTVS 3.385COc1cc(Cc2cnc(N)nc2N)cc(\C=C\C(=O)N3NCc4ccccc4[C@@H]3Cc5ccccc5)c1OC
OpenEye OEToolkits 2.0.7COc1cc(cc(c1OC)/C=C/C(=O)N2[C@H](c3ccccc3CN2)Cc4ccccc4)Cc5cnc(nc5N)N

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InChI

InChI 1.03InChI=1S/C31H32N6O3/c1-39-27-17-21(15-24-18-34-31(33)36-30(24)32)14-22(29(27)40-2)12-13-28(38)37-26(16-20-8-4-3-5-9-20)25-11-7-6-10-23(25)19-35-37/h3-14,17-18,26,35H,15-16,19H2,1-2H3,(H4,32,33,34,36)/b13-12+/t26-/m0/s1

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InChIKey

InChI 1.03OSCKDSROOCELQQ-JYSHFMIGSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2E)-1-[(1S)-1-benzyl-3,4-dihydrophthalazin-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-(phenylmethyl)-3,4-dihydro-1~{H}-phthalazin-2-yl]prop-2-en-1-one

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PDB entries

Showing all 1 items

PDB-6pr7:
S. aureus dihydrofolate reductase co-crystallized with benzyl-dihydropthalazine inhibitor and NADP(H)

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