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- ChemComp-KQ0: 1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)met... -

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Basic information

EntryDatabase: PDB chemical components / ID: KQ0
NameName: 1-(4-methoxyphenyl)-~{N}-[(3-thiophen-2-yl-1~{H}-pyrazol-4-yl)methyl]cyclopropan-1-amine

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Chemical information

Composition
Formula: C18H19N3OS / Number of atoms: 42 / Formula weight: 325.428 / Formal charge: 0
Others

8a13
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: KQ0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8A13
History
Create componentJun 1, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 21, 2023
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 3.385COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4sccc4
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4cccs4

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SMILES CANONICAL

CACTVS 3.385COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4sccc4
OpenEye OEToolkits 2.0.7COc1ccc(cc1)C2(CC2)NCc3c[nH]nc3c4cccs4

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InChI

InChI 1.06InChI=1S/C18H19N3OS/c1-22-15-6-4-14(5-7-15)18(8-9-18)19-11-13-12-20-21-17(13)16-3-2-10-23-16/h2-7,10,12,19H,8-9,11H2,1H3,(H,20,21)

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InChIKey

InChI 1.06CXRMCTBDMZVPNE-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-8cdm:
Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002

PDB-8cdq:
Plasmodium falciparum Myosin A full-length, post-rigor state complexed to the inhibitor KNX-002 and Mg.ATP-gamma-S

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