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- ChemComp-2V1: 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]ami... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2V1
NameName: 4-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide

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Chemical information

Composition
Formula: C31H28N6O5S / Number of atoms: 71 / Formula weight: 596.656 / Formal charge: 0
Others

4ot6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2V1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OT6
History
Create componentFeb 19, 2014
Initial releaseMay 14, 2014
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

ACDLabs 12.01O=C(c5ccc(Nc4nc(c2cccc(NC(=O)c1ccc(cc1)S(=O)(=O)C)c2)cn3ccnc34)cc5)N6CCOCC6
CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3
OpenEye OEToolkits 1.7.6CS(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6

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SMILES CANONICAL

CACTVS 3.385C[S](=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(Nc5ccc(cc5)C(=O)N6CCOCC6)n3
OpenEye OEToolkits 1.7.6CS(=O)(=O)c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn4ccnc4c(n3)Nc5ccc(cc5)C(=O)N6CCOCC6

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InChI

InChI 1.03InChI=1S/C31H28N6O5S/c1-43(40,41)26-11-7-21(8-12-26)30(38)34-25-4-2-3-23(19-25)27-20-37-14-13-32-29(37)28(35-27)33-24-9-5-22(6-10-24)31(39)36-15-17-42-18-16-36/h2-14,19-20H,15-18H2,1H3,(H,33,35)(H,34,38)

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InChIKey

InChI 1.03LFFYDKBUCGOOED-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.014-(methylsulfonyl)-N-[3-(8-{[4-(morpholin-4-ylcarbonyl)phenyl]amino}imidazo[1,2-a]pyrazin-6-yl)phenyl]benzamide
OpenEye OEToolkits 1.7.64-methylsulfonyl-N-[3-[8-[(4-morpholin-4-ylcarbonylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl]phenyl]benzamide

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PDB entries

Showing all 1 items

PDB-4ot6:
Crystal structure of BTK kinase domain complexed with 4-Methanesulfonyl-N-(3-{8-[4-(morpholine-4-carbonyl)-phenylamino]-imidazo[1,2-a]pyrazin-6-yl}-phenyl)-benzamide

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