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- ChemComp-1BQ: [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-di... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1BQ
NameName: [4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone

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Chemical information

Composition
Formula: C24H26N4O4S / Number of atoms: 59 / Formula weight: 466.553 / Formal charge: 0
Others

4i4e

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1BQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4I4E
History
Create componentNov 28, 2012
Initial releaseMar 6, 2013
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 12.01O=C(N1CCC(CCO)CC1)c2ccc(cc2)c5cc4c3c(cnn3)S(=O)(=O)N(c4cc5)C
CACTVS 3.370CN1c2ccc(cc2c3[nH]ncc3[S]1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CCO)CC5
OpenEye OEToolkits 1.7.6CN1c2ccc(cc2-c3c(cn[nH]3)S1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CC5)CCO

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SMILES CANONICAL

CACTVS 3.370CN1c2ccc(cc2c3[nH]ncc3[S]1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CCO)CC5
OpenEye OEToolkits 1.7.6CN1c2ccc(cc2-c3c(cn[nH]3)S1(=O)=O)c4ccc(cc4)C(=O)N5CCC(CC5)CCO

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InChI

InChI 1.03InChI=1S/C24H26N4O4S/c1-27-21-7-6-19(14-20(21)23-22(15-25-26-23)33(27,31)32)17-2-4-18(5-3-17)24(30)28-11-8-16(9-12-28)10-13-29/h2-7,14-16,29H,8-13H2,1H3,(H,25,26)

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InChIKey

InChI 1.03FADYFQASOSLUAS-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[4-(2-hydroxyethyl)piperidin-1-yl][4-(5-methyl-4,4-dioxido-1,5-dihydropyrazolo[4,3-c][2,1]benzothiazin-8-yl)phenyl]methanone
OpenEye OEToolkits 1.7.6[4-(2-hydroxyethyl)piperidin-1-yl]-[4-[5-methyl-4,4-bis(oxidanylidene)-1H-pyrazolo[4,3-c][2,1]benzothiazin-8-yl]phenyl]methanone

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PDB entries

Showing all 1 items

PDB-4i4e:
Structure of Focal Adhesion Kinase catalytic domain in complex with hinge binding pyrazolobenzothiazine compound.

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