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- ChemComp-42U: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 42U
NameName: 4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline
Synonyms: CBR-9393

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Chemical information

Composition
Formula: C22H23F4N5 / Number of atoms: 54 / Formula weight: 433.445 / Formal charge: 0
Others

4xsz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 42U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XSZ
History
Create componentJan 23, 2015
Modify synonymsJan 23, 2015
Initial releaseJul 22, 2015
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / Nikkaji / PubChem / PubChem_TPharma / 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

ACDLabs 12.01FC(F)(F)c4c(NCCN1CCNCC1)ccc(c3cnnc3c2ccc(F)cc2)c4
CACTVS 3.385Fc1ccc(cc1)c2n[nH]cc2c3ccc(NCCN4CCNCC4)c(c3)C(F)(F)F
OpenEye OEToolkits 1.9.2c1cc(ccc1c2c(c[nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4CCNCC4)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)c2n[nH]cc2c3ccc(NCCN4CCNCC4)c(c3)C(F)(F)F
OpenEye OEToolkits 1.9.2c1cc(ccc1c2c(c[nH]n2)c3ccc(c(c3)C(F)(F)F)NCCN4CCNCC4)F

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InChI

InChI 1.03InChI=1S/C22H23F4N5/c23-17-4-1-15(2-5-17)21-18(14-29-30-21)16-3-6-20(19(13-16)22(24,25)26)28-9-12-31-10-7-27-8-11-31/h1-6,13-14,27-28H,7-12H2,(H,29,30)

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InChIKey

InChI 1.03OXSJLZKYOPQBJE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[2-(piperazin-1-yl)ethyl]-2-(trifluoromethyl)aniline
OpenEye OEToolkits 1.9.24-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(2-piperazin-1-ylethyl)-2-(trifluoromethyl)aniline

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PDB entries

Showing all 1 items

PDB-4xsz:
Crystal structure of CBR 9393 bound to Escherichia coli RNA polymerase holoenzyme

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