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- ChemComp-925: 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 925
NameName: 3-[7-[(3-hydroxyphenyl)amino]pyrazolo[1,5-a]pyrimidin-2-yl]-N-(1-hydroxy-2,2,6,6-tetramethyl-piperidin-4-yl)benzamide
Synonyms: N-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-3-(7-(3-hydroxyphenylamino)pyrazolo[1,5-a]pyrimidin-2-yl)benzamide

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Chemical information

Composition
Formula: C28H32N6O3 / Number of atoms: 69 / Formula weight: 500.592 / Formal charge: 0
Others

3kxz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 925 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3KXZ
History
Create componentJan 20, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / PubChem / 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 3.352CC1(C)CC(CC(C)(C)N1O)NC(=O)c2cccc(c2)c3cc4nccc(Nc5cccc(O)c5)n4n3
OpenEye OEToolkits 1.7.0CC1(CC(CC(N1O)(C)C)NC(=O)c2cccc(c2)c3cc4nccc(n4n3)Nc5cccc(c5)O)C

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SMILES CANONICAL

CACTVS 3.352CC1(C)CC(CC(C)(C)N1O)NC(=O)c2cccc(c2)c3cc4nccc(Nc5cccc(O)c5)n4n3
OpenEye OEToolkits 1.7.0CC1(CC(CC(N1O)(C)C)NC(=O)c2cccc(c2)c3cc4nccc(n4n3)Nc5cccc(c5)O)C

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InChI

InChI 1.03InChI=1S/C28H32N6O3/c1-27(2)16-21(17-28(3,4)34(27)37)31-26(36)19-8-5-7-18(13-19)23-15-25-29-12-11-24(33(25)32-23)30-20-9-6-10-22(35)14-20/h5-15,21,30,35,37H,16-17H2,1-4H3,(H,31,36)

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InChIKey

InChI 1.03WZEJOLDIQBJKQR-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-3kxz:
The complex crystal structure of LCK with a probe molecule w259

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