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- ChemComp-KIS: diethyl 1,1'-[oxydi(3,1-phenylene)]bis(5-methyl-1H-imidazole-4-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: KIS
NameName: diethyl 1,1'-[oxydi(3,1-phenylene)]bis(5-methyl-1H-imidazole-4-carboxylate)

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Chemical information

Composition
Formula: C26H26N4O5 / Number of atoms: 61 / Formula weight: 474.508 / Formal charge: 0
Others

5sks

Type: non-polymer / PDB classification: HETAIN / Three letter code: KIS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SKS
History
Create componentFeb 3, 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 12.01O=C(OCC)c1ncn(c1C)c1cccc(c1)Oc1cccc(c1)n1cnc(c1C)C(=O)OCC
CACTVS 3.385CCOC(=O)c1ncn(c1C)c2cccc(Oc3cccc(c3)n4cnc(C(=O)OCC)c4C)c2
OpenEye OEToolkits 2.0.7CCOC(=O)c1c(n(cn1)c2cccc(c2)Oc3cccc(c3)n4cnc(c4C)C(=O)OCC)C

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)c1ncn(c1C)c2cccc(Oc3cccc(c3)n4cnc(C(=O)OCC)c4C)c2
OpenEye OEToolkits 2.0.7CCOC(=O)c1c(n(cn1)c2cccc(c2)Oc3cccc(c3)n4cnc(c4C)C(=O)OCC)C

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InChI

InChI 1.03InChI=1S/C26H26N4O5/c1-5-33-25(31)23-17(3)29(15-27-23)19-9-7-11-21(13-19)35-22-12-8-10-20(14-22)30-16-28-24(18(30)4)26(32)34-6-2/h7-16H,5-6H2,1-4H3

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InChIKey

InChI 1.03YVDZDIMTNKYKAP-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01diethyl 1,1'-[oxydi(3,1-phenylene)]bis(5-methyl-1H-imidazole-4-carboxylate)
OpenEye OEToolkits 2.0.7ethyl 1-[3-[3-(4-ethoxycarbonyl-5-methyl-imidazol-1-yl)phenoxy]phenyl]-5-methyl-imidazole-4-carboxylate

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PDB entries

Showing all 1 items

PDB-5sks:
Crystal Structure of human phosphodiesterase 10 in complex with ethyl 1-[3-[3-(4-ethoxycarbonyl-5-methyl-imidazol-1-yl)phenoxy]phenyl]-5-methyl-imidazole-4-carboxylate

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