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- ChemComp-69C: (6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrot... -

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Basic information

EntryDatabase: PDB chemical components / ID: 69C
NameName: (6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one

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Chemical information

Composition
Formula: C17H15N3OS2 / Number of atoms: 38 / Formula weight: 341.451 / Formal charge: 0
Others

5i8a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 69C / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5I8A
History
Create componentFeb 19, 2016
Initial releaseAug 9, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / SureChEMBL / 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 12.01S(C)c2c4c(c(c1nncc1)s2)CC(c3ccccc3)NC4=O
CACTVS 3.385CSc1sc(c2C[CH](NC(=O)c12)c3ccccc3)c4cc[nH]n4
OpenEye OEToolkits 2.0.4CSc1c2c(c(s1)c3cc[nH]n3)CC(NC2=O)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385CSc1sc(c2C[C@@H](NC(=O)c12)c3ccccc3)c4cc[nH]n4
OpenEye OEToolkits 2.0.4CSc1c2c(c(s1)c3cc[nH]n3)C[C@@H](NC2=O)c4ccccc4

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InChI

InChI 1.03InChI=1S/C17H15N3OS2/c1-22-17-14-11(15(23-17)12-7-8-18-20-12)9-13(19-16(14)21)10-5-3-2-4-6-10/h2-8,13H,9H2,1H3,(H,18,20)(H,19,21)/t13-/m1/s1

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InChIKey

InChI 1.03JFNXRABTLWJEOU-CYBMUJFWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one
OpenEye OEToolkits 2.0.4(6~{R})-3-methylsulfanyl-6-phenyl-1-(1~{H}-pyrazol-3-yl)-6,7-dihydro-5~{H}-thieno[3,4-c]pyridin-4-one

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PDB entries

Showing all 1 items

PDB-5i8a:
TrkA with (6~{R})-3-methylsulfanyl-6-phenyl-1-(1~{H}-pyrazol-3-yl)-6,7-dihydro-5~{H}-thieno[3,4-c]pyridin-4-one

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