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- ChemComp-0C4: 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: 0C4
NameName: 4-({4-[(2-bromophenyl)amino]pyrimidin-2-yl}amino)benzoic acid

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Chemical information

Composition
Formula: C17H13BrN4O2 / Number of atoms: 37 / Formula weight: 385.215 / Formal charge: 0
Others

3uoh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 0C4 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3UOH
History
Create componentNov 29, 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 12.01O=C(O)c1ccc(cc1)Nc2nc(ccn2)Nc3ccccc3Br
CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)Br

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SMILES CANONICAL

CACTVS 3.370OC(=O)c1ccc(Nc2nccc(Nc3ccccc3Br)n2)cc1
OpenEye OEToolkits 1.7.6c1ccc(c(c1)Nc2ccnc(n2)Nc3ccc(cc3)C(=O)O)Br

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InChI

InChI 1.03InChI=1S/C17H13BrN4O2/c18-13-3-1-2-4-14(13)21-15-9-10-19-17(22-15)20-12-7-5-11(6-8-12)16(23)24/h1-10H,(H,23,24)(H2,19,20,21,22)

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InChIKey

InChI 1.03NCXZWZMYZVWHNN-UHFFFAOYSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 1 items

PDB-3uoh:
Aurora A in complex with RPM1722

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