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- ChemComp-LQ5: 1-[4-(2-azanylpyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-... -

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Basic information

EntryDatabase: PDB chemical components / ID: LQ5
NameName: 1-[4-(2-azanylpyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

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Chemical information

Composition
Formula: C24H26F3N7O2 / Number of atoms: 62 / Formula weight: 501.504 / Formal charge: 0
Others

5a14

Type: non-polymer / PDB classification: HETAIN / Three letter code: LQ5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5A14
History
Create componentApr 27, 2015
Initial releaseJul 22, 2015
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / PubChem / PubChem_TPharma / SureChEMBL / 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

CACTVS 3.385CN1CCN(CC1)Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F
OpenEye OEToolkits 1.7.6CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccnc(n4)N

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SMILES CANONICAL

CACTVS 3.385CN1CCN(CC1)Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F
OpenEye OEToolkits 1.7.6CN1CCN(CC1)Cc2ccc(cc2C(F)(F)F)NC(=O)Nc3ccc(cc3)Oc4ccnc(n4)N

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InChI

InChI 1.03InChI=1S/C24H26F3N7O2/c1-33-10-12-34(13-11-33)15-16-2-3-18(14-20(16)24(25,26)27)31-23(35)30-17-4-6-19(7-5-17)36-21-8-9-29-22(28)32-21/h2-9,14H,10-13,15H2,1H3,(H2,28,29,32)(H2,30,31,35)

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InChIKey

InChI 1.03PWDLXPJQFNVTNL-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.61-[4-(2-azanylpyrimidin-4-yl)oxyphenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

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PDB entries

Showing all 1 items

PDB-5a14:
Human CDK2 with type II inhibitor

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