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- ChemComp-IPV: [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: IPV
NameName: [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol

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Chemical information

Composition
Formula: C24H29N5O4S / Number of atoms: 63 / Formula weight: 483.583 / Formal charge: 0
Others

5kbq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IPV / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KBQ
History
Create componentJun 8, 2016
Initial releaseSep 28, 2016
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 3.385CN(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
OpenEye OEToolkits 2.0.5Cc1ccc(cc1N(C)c2ccnc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)CO

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SMILES CANONICAL

CACTVS 3.385CN(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
OpenEye OEToolkits 2.0.5Cc1ccc(cc1N(C)c2ccnc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)CO

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InChI

InChI 1.03InChI=1S/C24H29N5O4S/c1-17-4-5-18(16-30)12-22(17)28(2)23-6-7-25-24(27-23)26-19-13-20(29-8-10-33-11-9-29)15-21(14-19)34(3,31)32/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,25,26,27)

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InChIKey

InChI 1.03IVWHSTCJCURGMH-UHFFFAOYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 2.0.5[4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol

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PDB entries

Showing all 1 items

PDB-5kbq:
Pak1 in complex with bis-anilino pyrimidine inhibitor

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