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- ChemComp-3EL: N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3EL
NameName: N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide

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Chemical information

Composition
Formula: C31H30N6O3S / Number of atoms: 71 / Formula weight: 566.673 / Formal charge: 0
Others

4u79

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3EL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U79
History
Create componentJul 31, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 8, 2014
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=S(=O)(c1ccccc1)Nc6c2c(cccc2)c(Oc5ncccc5c3nc(ncc3)NC4CCC(N)CC4)cc6
CACTVS 3.385N[CH]1CC[CH](CC1)Nc2nccc(n2)c3cccnc3Oc4ccc(N[S](=O)(=O)c5ccccc5)c6ccccc46
OpenEye OEToolkits 1.9.2c1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)Oc4c(cccn4)c5ccnc(n5)NC6CCC(CC6)N

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SMILES CANONICAL

CACTVS 3.385N[C@@H]1CC[C@H](CC1)Nc2nccc(n2)c3cccnc3Oc4ccc(N[S](=O)(=O)c5ccccc5)c6ccccc46
OpenEye OEToolkits 1.9.2c1ccc(cc1)S(=O)(=O)Nc2ccc(c3c2cccc3)Oc4c(cccn4)c5ccnc(n5)NC6CCC(CC6)N

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InChI

InChI 1.03InChI=1S/C31H30N6O3S/c32-21-12-14-22(15-13-21)35-31-34-20-18-27(36-31)26-11-6-19-33-30(26)40-29-17-16-28(24-9-4-5-10-25(24)29)37-41(38,39)23-7-2-1-3-8-23/h1-11,16-22,37H,12-15,32H2,(H,34,35,36)/t21-,22-

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InChIKey

InChI 1.03DXCOZKXVDMXKGR-HZCBDIJESA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]naphthalen-1-yl}benzenesulfonamide
OpenEye OEToolkits 1.9.2N-[4-[3-[2-[(4-azanylcyclohexyl)amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4u79:
Crystal structure of human JNK3 in complex with a benzenesulfonamide inhibitor.

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