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- ChemComp-KS7: 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-me... -

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Basic information

EntryDatabase: PDB chemical components / ID: KS7
NameName: 4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane

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Chemical information

Composition
Formula: C25H32N6O3 / Number of atoms: 66 / Formula weight: 464.56 / Formal charge: 0
Others

6nm4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: KS7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6NM4
History
Create componentJan 11, 2019
Initial releaseFeb 13, 2019
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 12.01COc1cc(cc(c1)OC)c5noc(N2CCN(C4(C2)CCN(c3cc(ncc3)C)CC4)C)n5
CACTVS 3.385COc1cc(OC)cc(c1)c2noc(n2)N3CCN(C)C4(CCN(CC4)c5ccnc(C)c5)C3
OpenEye OEToolkits 2.0.6Cc1cc(ccn1)N2CCC3(CC2)CN(CCN3C)c4nc(no4)c5cc(cc(c5)OC)OC

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SMILES CANONICAL

CACTVS 3.385COc1cc(OC)cc(c1)c2noc(n2)N3CCN(C)C4(CCN(CC4)c5ccnc(C)c5)C3
OpenEye OEToolkits 2.0.6Cc1cc(ccn1)N2CCC3(CC2)CN(CCN3C)c4nc(no4)c5cc(cc(c5)OC)OC

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InChI

InChI 1.03InChI=1S/C25H32N6O3/c1-18-13-20(5-8-26-18)30-9-6-25(7-10-30)17-31(12-11-29(25)2)24-27-23(28-34-24)19-14-21(32-3)16-22(15-19)33-4/h5,8,13-16H,6-7,9-12,17H2,1-4H3

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InChIKey

InChI 1.03NZYTZRHHBAJPKN-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecane
OpenEye OEToolkits 2.0.63-(3,5-dimethoxyphenyl)-5-[1-methyl-9-(2-methylpyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-4-yl]-1,2,4-oxadiazole

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PDB entries

Showing all 1 items

PDB-6nm4:
Crystal structure of SAM-bound PRDM9 in complex with MRK-740 inhibitor

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