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- ChemComp-SJQ: 4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piper... -

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Basic information

EntryDatabase: PDB chemical components / ID: SJQ
NameName: 4-[4-[[4,4-bis(fluoranyl)cyclohexyl]methyl]-3-oxidanylidene-piperazin-1-yl]-5-chloranyl-1~{H}-pyridazin-6-one

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Chemical information

Composition
Formula: C15H19ClF2N4O2 / Number of atoms: 43 / Formula weight: 360.787 / Formal charge: 0
Others

7b05

Type: non-polymer / PDB classification: HETAIN / Three letter code: SJQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7B05
History
Create componentNov 18, 2020
Initial releaseDec 9, 2020
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 3.385FC1(F)CCC(CC1)CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3
OpenEye OEToolkits 2.0.7C1CC(CCC1CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl)(F)F

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SMILES CANONICAL

CACTVS 3.385FC1(F)CCC(CC1)CN2CCN(CC2=O)C3=C(Cl)C(=O)NN=C3
OpenEye OEToolkits 2.0.7C1CC(CCC1CN2CCN(CC2=O)C3=C(C(=O)NN=C3)Cl)(F)F

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InChI

InChI 1.03InChI=1S/C15H19ClF2N4O2/c16-13-11(7-19-20-14(13)24)21-5-6-22(12(23)9-21)8-10-1-3-15(17,18)4-2-10/h7,10H,1-6,8-9H2,(H,20,24)

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InChIKey

InChI 1.03GVYMARZIBMLWCR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7b05:
TRPC4 in complex with inhibitor GFB-8749

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