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- ChemComp-5M6: 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 5M6
NameName: 1-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide

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Chemical information

Composition
Formula: C18H18ClN3O2S / Number of atoms: 43 / Formula weight: 375.872 / Formal charge: 0
Others

5ede

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 5M6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5EDE
History
Create componentOct 22, 2015
Initial releaseMar 9, 2016
External linksUniChem / ChemSpider / 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

CACTVS 3.385Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[CH]4CCCO4
OpenEye OEToolkits 2.0.4Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)NCC4CCCO4

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SMILES CANONICAL

CACTVS 3.385Cc1nn(c2ccc(Cl)cc2)c3sc(cc13)C(=O)NC[C@H]4CCCO4
OpenEye OEToolkits 2.0.4Cc1c2cc(sc2n(n1)c3ccc(cc3)Cl)C(=O)NC[C@H]4CCCO4

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InChI

InChI 1.03InChI=1S/C18H18ClN3O2S/c1-11-15-9-16(17(23)20-10-14-3-2-8-24-14)25-18(15)22(21-11)13-6-4-12(19)5-7-13/h4-7,9,14H,2-3,8,10H2,1H3,(H,20,23)/t14-/m1/s1

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InChIKey

InChI 1.03FLUPQHODHFEJEZ-CQSZACIVSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.41-(4-chlorophenyl)-3-methyl-~{N}-[[(2~{R})-oxolan-2-yl]methyl]thieno[2,3-c]pyrazole-5-carboxamide

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PDB entries

Showing all 1 items

PDB-5ede:
CRYSTAL STRUCTURE OF HUMAN PHOSPHODIESTERASE 10 IN COMPLEX WITH c13c(cc(s1)C(NCC2OCCC2)=O)c(nn3c4ccc(cc4)Cl)C, micromolar IC50=0.217

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