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- ChemComp-XNM: (4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxye... -

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Basic information

EntryDatabase: PDB chemical components / ID: XNM
NameName: (4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone

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Chemical information

Composition
Formula: C23H24ClN5O2 / Number of atoms: 55 / Formula weight: 437.922 / Formal charge: 0
Others

3qad
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: XNM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QAD
History
Create componentJan 14, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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 12.01Clc1ccc(cc1)c2nc(ncc2)Nc3ccc(cc3)C(=O)N4CCN(CCO)CC4
CACTVS 3.370OCCN1CCN(CC1)C(=O)c2ccc(Nc3nccc(n3)c4ccc(Cl)cc4)cc2
OpenEye OEToolkits 1.7.0c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)CCO)Cl

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SMILES CANONICAL

CACTVS 3.370OCCN1CCN(CC1)C(=O)c2ccc(Nc3nccc(n3)c4ccc(Cl)cc4)cc2
OpenEye OEToolkits 1.7.0c1cc(ccc1c2ccnc(n2)Nc3ccc(cc3)C(=O)N4CCN(CC4)CCO)Cl

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InChI

InChI 1.03InChI=1S/C23H24ClN5O2/c24-19-5-1-17(2-6-19)21-9-10-25-23(27-21)26-20-7-3-18(4-8-20)22(31)29-13-11-28(12-14-29)15-16-30/h1-10,30H,11-16H2,(H,25,26,27)

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InChIKey

InChI 1.03HMSMXFYWPQNMCE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(4-{[4-(4-chlorophenyl)pyrimidin-2-yl]amino}phenyl)[4-(2-hydroxyethyl)piperazin-1-yl]methanone
OpenEye OEToolkits 1.7.0[4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

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PDB entries

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PDB-3rzf:
Crystal Structure of Inhibitor of kappaB kinase beta (I4122)

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