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- ChemComp-74Z: N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 74Z
NameName: N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine

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Chemical information

Composition
Formula: C15H15N3OS / Number of atoms: 35 / Formula weight: 285.364 / Formal charge: 0
Others

5sy3

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 74Z / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5SY3
History
Create componentAug 24, 2016
Initial releaseNov 2, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / ZINC / 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 12.01c1nc(c2c(n1)sc3CCCCc23)NCc4ccco4
CACTVS 3.385C1CCc2c(C1)sc3ncnc(NCc4occc4)c23
OpenEye OEToolkits 2.0.5c1cc(oc1)CNc2c3c4c(sc3ncn2)CCCC4

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SMILES CANONICAL

CACTVS 3.385C1CCc2c(C1)sc3ncnc(NCc4occc4)c23
OpenEye OEToolkits 2.0.5c1cc(oc1)CNc2c3c4c(sc3ncn2)CCCC4

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InChI

InChI 1.03InChI=1S/C15H15N3OS/c1-2-6-12-11(5-1)13-14(17-9-18-15(13)20-12)16-8-10-4-3-7-19-10/h3-4,7,9H,1-2,5-6,8H2,(H,16,17,18)

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InChIKey

InChI 1.03OZBAWCPXMIEVSW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(furan-2-yl)methyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine
OpenEye OEToolkits 2.0.5~{N}-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

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PDB entries

Showing all 1 items

PDB-5sy3:
Structure-based design of a new series of N-piperidin-3-ylpyrimidine-5-carboxamides as renin inhibitors

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