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- ChemComp-731: [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylp... -

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Basic information

EntryDatabase: PDB chemical components / ID: 731
NameName: [5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

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Chemical information

Composition
Formula: C19H21N5OS / Number of atoms: 47 / Formula weight: 367.468 / Formal charge: 0
Others

5lr6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 731 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5LR6
History
Create componentAug 18, 2016
Initial releaseAug 31, 2016
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

CACTVS 3.385Cc1sc(c(C)n1)c2[nH]nc(c2)C(=O)N3CCN(CC3)c4ccccc4
OpenEye OEToolkits 2.0.5Cc1c(sc(n1)C)c2cc(n[nH]2)C(=O)N3CCN(CC3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385Cc1sc(c(C)n1)c2[nH]nc(c2)C(=O)N3CCN(CC3)c4ccccc4
OpenEye OEToolkits 2.0.5Cc1c(sc(n1)C)c2cc(n[nH]2)C(=O)N3CCN(CC3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C19H21N5OS/c1-13-18(26-14(2)20-13)16-12-17(22-21-16)19(25)24-10-8-23(9-11-24)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,22)

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InChIKey

InChI 1.03XLKHZSCZDIPGBV-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[5-(2,4-dimethyl-1,3-thiazol-5-yl)-1~{H}-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

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PDB entries

Showing all 1 items

PDB-5lr6:
Crystal Structure of COMT in complex with [3-(2,4-dimethyl-1,3-thiazol-5-yl)-1H-pyrazol-5-yl]-(4-phenylpiperazin-1-yl)methanone

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