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- ChemComp-6PS: 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole -

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Basic information

EntryDatabase: PDB chemical components / ID: 6PS
NameName: 2,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole

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Chemical information

Composition
Formula: C16H17N3S / Number of atoms: 37 / Formula weight: 283.391 / Formal charge: 0
Others

5k0b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6PS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5K0B
History
Create componentMay 18, 2016
Initial releaseSep 7, 2016
External linksUniChem / ChemSpider / 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 12.01Cc1sc(c(n1)C)c2nnc(c2)C(c3ccccc3)C
CACTVS 3.385C[CH](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)C(C)c3ccccc3

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SMILES CANONICAL

CACTVS 3.385C[C@H](c1ccccc1)c2cc([nH]n2)c3sc(C)nc3C
OpenEye OEToolkits 2.0.4Cc1c(sc(n1)C)c2cc(n[nH]2)[C@H](C)c3ccccc3

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InChI

InChI 1.03InChI=1S/C16H17N3S/c1-10(13-7-5-4-6-8-13)14-9-15(19-18-14)16-11(2)17-12(3)20-16/h4-10H,1-3H3,(H,18,19)/t10-/m1/s1

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InChIKey

InChI 1.03BUFWVGVUFJNORA-SNVBAGLBSA-N

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SYSTEMATIC NAME

ACDLabs 12.012,4-dimethyl-5-{3-[(1R)-1-phenylethyl]-1H-pyrazol-5-yl}-1,3-thiazole
OpenEye OEToolkits 2.0.42,4-dimethyl-5-[3-[(1~{R})-1-phenylethyl]-1~{H}-pyrazol-5-yl]-1,3-thiazole

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PDB entries

Showing all 1 items

PDB-5k0b:
Crystal Structure of COMT in complex with 2,4-dimethyl-5-[3-(1-phenylethyl)-1H-pyrazol-5-yl]-1,3-thiazole

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