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- ChemComp-QD3: 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4... -

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Basic information

EntryDatabase: PDB chemical components / ID: QD3
NameName: 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid

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Chemical information

Composition
Formula: C13H17F3N2O2 / Number of atoms: 37 / Formula weight: 290.281 / Formal charge: 0
Others

7fwz

Type: non-polymer / PDB classification: HETAIN / Three letter code: QD3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7FWZ
History
Create componentMay 8, 2023
Initial releaseJun 14, 2023
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

ACDLabs 12.01FC(F)(F)c1nn(CCCC(=O)O)c2CCCCCc12
CACTVS 3.385OC(=O)CCCn1nc(c2CCCCCc12)C(F)(F)F
OpenEye OEToolkits 2.0.7C1CCc2c(n(nc2C(F)(F)F)CCCC(=O)O)CC1

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SMILES CANONICAL

CACTVS 3.385OC(=O)CCCn1nc(c2CCCCCc12)C(F)(F)F
OpenEye OEToolkits 2.0.7C1CCc2c(n(nc2C(F)(F)F)CCCC(=O)O)CC1

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InChI

InChI 1.06InChI=1S/C13H17F3N2O2/c14-13(15,16)12-9-5-2-1-3-6-10(9)18(17-12)8-4-7-11(19)20/h1-8H2,(H,19,20)

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InChIKey

InChI 1.06MRDPUIPVAFRUGL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[3-(trifluoromethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrazol-1(4H)-yl]butanoic acid
OpenEye OEToolkits 2.0.74-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4~{H}-cyclohepta[c]pyrazol-1-yl]butanoic acid

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PDB entries

Showing all 1 items

PDB-7fwz:
Crystal Structure of human FABP4 in complex with 4-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-1-yl]butanoic acid, i.e. SMILES C1(=NN(C2=C1CCCCC2)CCCC(=O)O)C(F)(F)F with IC50=0.109 microM

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