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- ChemComp-1UO: trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1UO
NameName: trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol

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Chemical information

Composition
Formula: C22H19ClN6O2S / Number of atoms: 51 / Formula weight: 466.943 / Formal charge: 0
Others

4l53

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1UO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L53
History
Create componentJun 11, 2013
Initial releaseJul 3, 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 12.01Clc5c6c(c1cn(nc1)C2CCC(O)CC2)cnc(N)c6oc5c3cccc4nnsc34
CACTVS 3.370Nc1ncc(c2cnn(c2)[CH]3CC[CH](O)CC3)c4c(Cl)c(oc14)c5cccc6nnsc56
OpenEye OEToolkits 1.7.6c1cc(c2c(c1)nns2)c3c(c4c(cnc(c4o3)N)c5cnn(c5)C6CCC(CC6)O)Cl

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SMILES CANONICAL

CACTVS 3.370Nc1ncc(c2cnn(c2)[C@H]3CC[C@H](O)CC3)c4c(Cl)c(oc14)c5cccc6nnsc56
OpenEye OEToolkits 1.7.6c1cc(c2c(c1)nns2)c3c(c4c(cnc(c4o3)N)c5cnn(c5)C6CCC(CC6)O)Cl

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InChI

InChI 1.03InChI=1S/C22H19ClN6O2S/c23-18-17-15(11-8-26-29(10-11)12-4-6-13(30)7-5-12)9-25-22(24)20(17)31-19(18)14-2-1-3-16-21(14)32-28-27-16/h1-3,8-10,12-13,30H,4-7H2,(H2,24,25)/t12-,13-

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InChIKey

InChI 1.03IXXBWYJJOYSCNJ-JOCQHMNTSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexanol
OpenEye OEToolkits 1.7.64-[4-[7-azanyl-2-(1,2,3-benzothiadiazol-7-yl)-3-chloranyl-furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]cyclohexan-1-ol

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PDB entries

Showing all 1 items

PDB-4l53:
Crystal Structure of (1R,4R)-4-{4-[7-amino-2-(1,2,3-benzothiadiazol-7-yl)-3-chlorofuro[2,3-c]pyridin-4-yl]-1H-pyrazol-1-yl}cyclohexan-1-ol bound to TAK1-TAB1

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