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- ChemComp-8HM: 6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetra... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8HM
NameName: 6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one

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Chemical information

Composition
Formula: C24H27N5O3S / Number of atoms: 60 / Formula weight: 465.568 / Formal charge: 0
Others

5uoy

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8HM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5UOY
History
Create componentFeb 7, 2017
Initial releaseApr 26, 2017
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 12.01N2(c4c(c1ncnn1C2=O)c3CCN(Cc3s4)CC5CCOCC5)Cc6ccc(cc6)OC
CACTVS 3.385COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(CC6CCOCC6)Cc5sc24)cc1
OpenEye OEToolkits 2.0.6COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)CC5CCOCC5)-c6ncnn6C2=O

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SMILES CANONICAL

CACTVS 3.385COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(CC6CCOCC6)Cc5sc24)cc1
OpenEye OEToolkits 2.0.6COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)CC5CCOCC5)-c6ncnn6C2=O

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InChI

InChI 1.03InChI=1S/C24H27N5O3S/c1-31-18-4-2-16(3-5-18)13-28-23-21(22-25-15-26-29(22)24(28)30)19-6-9-27(14-20(19)33-23)12-17-7-10-32-11-8-17/h2-5,15,17H,6-14H2,1H3

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InChIKey

InChI 1.03BQOIGGMSKKKZRK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one
OpenEye OEToolkits 2.0.68-[(4-methoxyphenyl)methyl]-13-(oxan-4-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2,4,11(16)-tetraen-7-one

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PDB entries

Showing all 1 items

PDB-5uoy:
Crystal structure of human PDE1B catalytic domain in complex with inhibitor 16j (6-(4-Methoxybenzyl)-9-((tetrahydro-2H-pyran-4-yl)methyl)-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one)

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