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- ChemComp-0C8: 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]ben... -

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Basic information

EntryDatabase: PDB chemical components / ID: 0C8
NameName: 4-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid

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Chemical information

Composition
Formula: C18H13F3N4O3 / Number of atoms: 41 / Formula weight: 390.316 / Formal charge: 0
Others

3up2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0C8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UP2
History
Create componentDec 2, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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)Oc1ccccc1Nc2nc(ncc2)Nc3ccc(C(=O)O)cc3
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)OC(F)(F)F

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3OC(F)(F)F)n2)cc1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)OC(F)(F)F

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InChI

InChI 1.03InChI=1S/C18H13F3N4O3/c19-18(20,21)28-14-4-2-1-3-13(14)24-15-9-10-22-17(25-15)23-12-7-5-11(6-8-12)16(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)

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InChIKey

InChI 1.03VKIURNGMKFWIQX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-[(4-{[2-(trifluoromethoxy)phenyl]amino}pyrimidin-2-yl)amino]benzoic acid
OpenEye OEToolkits 1.7.64-[[4-[[2-(trifluoromethyloxy)phenyl]amino]pyrimidin-2-yl]amino]benzoic acid

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PDB entries

Showing all 1 items

PDB-3up2:
Aurora A in complex with RPM1686

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