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- ChemComp-JPU: (5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: JPU
NameName: (5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine

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Chemical information

Composition
Formula: C22H26N2O4 / Number of atoms: 54 / Formula weight: 382.453 / Formal charge: 0
Others

5sii

Type: non-polymer / PDB classification: HETAIN / Three letter code: JPU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SII
History
Create componentFeb 1, 2022
Initial releaseOct 12, 2022
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 12.01COc1ccc(cc1OC)C1=NN=C(C)C(CC)c2cc(OC)c(cc21)OC
CACTVS 3.385CC[CH]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
OpenEye OEToolkits 2.0.7CCC1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC

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SMILES CANONICAL

CACTVS 3.385CC[C@H]1C(=NN=C(c2ccc(OC)c(OC)c2)c3cc(OC)c(OC)cc13)C
OpenEye OEToolkits 2.0.7CC[C@@H]1c2cc(c(cc2C(=NN=C1C)c3ccc(c(c3)OC)OC)OC)OC

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InChI

InChI 1.03InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3

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InChIKey

InChI 1.03RUJBDQSFYCKFAA-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
OpenEye OEToolkits 2.0.7(5~{R})-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5~{H}-2,3-benzodiazepine

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PDB entries

Showing all 1 items

PDB-5sii:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c12cc(c(cc1[C@H](C(=NN=C2c3cc(c(cc3)OC)OC)C)CC)OC)OC, micromolar IC50=1.5247104

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