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- ChemComp-M4J: N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]ph... -

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Basic information

EntryDatabase: PDB chemical components / ID: M4J
NameName: N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide
Commentanticancer, Antimicrobial*YM

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Chemical information

Composition
Formula: C26H19F3N4O / Number of atoms: 53 / Formula weight: 460.45 / Formal charge: 0
Others

6oc0

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: M4J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6OC0
History
Create componentMar 22, 2019
Initial releaseNov 13, 2019
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / CompTox / GtoPharmacology / 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 12.01c5cc4c3c(cc(c2n(c1ccc(NC(=O)CN)cc1)nc(C(F)(F)F)c2)cc3)ccc4cc5
CACTVS 3.385NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5ccccc45)c3)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)ccc3c2ccc(c3)c4cc(nn4c5ccc(cc5)NC(=O)CN)C(F)(F)F

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SMILES CANONICAL

CACTVS 3.385NCC(=O)Nc1ccc(cc1)n2nc(cc2c3ccc4c(ccc5ccccc45)c3)C(F)(F)F
OpenEye OEToolkits 2.0.7c1ccc2c(c1)ccc3c2ccc(c3)c4cc(nn4c5ccc(cc5)NC(=O)CN)C(F)(F)F

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InChI

InChI 1.03InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)

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InChIKey

InChI 1.03YULUCECVQOCQFQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[5-(phenanthren-2-yl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]phenyl}glycinamide
OpenEye OEToolkits 2.0.72-azanyl-~{N}-[4-[5-phenanthren-2-yl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]ethanamide

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PDB entries

Showing all 1 items

PDB-6oc0:
Crystal structure of human DHODH with OSU-03012

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