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- ChemComp-AS6: {4-METHYL-3-[(1-METHYLETHYL)(2-{[3-(METHYLSULFONYL)-5-MORPHOLIN-4... -

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Basic information

EntryDatabase: PDB chemical components / ID: AS6
NameName: {4-methyl-3-[(1-methylethyl)(2-{[3-(methylsulfonyl)-5-morpholin-4-ylphenyl]amino}pyrimidin-4-yl)amino]phenyl}methanol

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Chemical information

Composition
Formula: C26H33N5O4S / Number of atoms: 69 / Formula weight: 511.636 / Formal charge: 0
Others

2xvd

Type: non-polymer / PDB classification: HETAIN / Three letter code: AS6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XVD
History
Create componentOct 25, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=S(=O)(c3cc(cc(Nc2nc(N(c1cc(ccc1C)CO)C(C)C)ccn2)c3)N4CCOCC4)C
CACTVS 3.352CC(C)N(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
OpenEye OEToolkits 1.6.1Cc1ccc(cc1N(c2ccnc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)C(C)C)CO

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SMILES CANONICAL

CACTVS 3.352CC(C)N(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
OpenEye OEToolkits 1.6.1Cc1ccc(cc1N(c2ccnc(n2)Nc3cc(cc(c3)S(=O)(=O)C)N4CCOCC4)C(C)C)CO

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InChI

InChI 1.03InChI=1S/C26H33N5O4S/c1-18(2)31(24-13-20(17-32)6-5-19(24)3)25-7-8-27-26(29-25)28-21-14-22(30-9-11-35-12-10-30)16-23(15-21)36(4,33)34/h5-8,13-16,18,32H,9-12,17H2,1-4H3,(H,27,28,29)

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InChIKey

InChI 1.03AAXNCGQOXAXDOW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{4-methyl-3-[(1-methylethyl)(2-{[3-(methylsulfonyl)-5-morpholin-4-ylphenyl]amino}pyrimidin-4-yl)amino]phenyl}methanol
OpenEye OEToolkits 1.6.1[4-methyl-3-[[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]-propan-2-yl-amino]phenyl]methanol

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PDB entries

Showing all 1 items

PDB-2xvd:
ephB4 kinase domain inhibitor complex

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