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- ChemComp-3E4: N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 3E4
NameName: N-{4-[(3-{2-[(trans-4-aminocyclohexyl)amino]pyrimidin-4-yl}pyridin-2-yl)oxy]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide

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Chemical information

Composition
Formula: C32H31ClN6O3S / Number of atoms: 74 / Formula weight: 615.145 / Formal charge: 0
Others

4u6r

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 30000 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4U6R
History
Create componentJul 31, 2014
Modify descriptorSep 5, 2014
Initial releaseOct 8, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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 12.01Clc1ccccc1S(=O)(=O)Nc6c2c(cccc2)c(Oc5ncccc5c3nc(ncc3)NC4CCC(N)CC4)c(c6)C
CACTVS 3.385Cc1cc(N[S](=O)(=O)c2ccccc2Cl)c3ccccc3c1Oc4ncccc4c5ccnc(N[CH]6CC[CH](N)CC6)n5
OpenEye OEToolkits 1.9.2Cc1cc(c2ccccc2c1Oc3c(cccn3)c4ccnc(n4)NC5CCC(CC5)N)NS(=O)(=O)c6ccccc6Cl

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SMILES CANONICAL

CACTVS 3.385Cc1cc(N[S](=O)(=O)c2ccccc2Cl)c3ccccc3c1Oc4ncccc4c5ccnc(N[C@H]6CC[C@H](N)CC6)n5
OpenEye OEToolkits 1.9.2Cc1cc(c2ccccc2c1Oc3c(cccn3)c4ccnc(n4)NC5CCC(CC5)N)NS(=O)(=O)c6ccccc6Cl

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InChI

InChI 1.03InChI=1S/C32H31ClN6O3S/c1-20-19-28(39-43(40,41)29-11-5-4-10-26(29)33)23-7-2-3-8-24(23)30(20)42-31-25(9-6-17-35-31)27-16-18-36-32(38-27)37-22-14-12-21(34)13-15-22/h2-11,16-19,21-22,39H,12-15,34H2,1H3,(H,36,37,38)/t21-,22-

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InChIKey

InChI 1.03VMXTWHCDROGRNY-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]-3-methylnaphthalen-1-yl}-2-chlorobenzenesulfonamide
OpenEye OEToolkits 1.9.2N-[4-[3-[2-[(4-azanylcyclohexyl)amino]pyrimidin-4-yl]pyridin-2-yl]oxy-3-methyl-naphthalen-1-yl]-2-chloranyl-benzenesulfonamide

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PDB entries

Showing all 1 items

PDB-4u6r:
Crystal structure of human IRE1 cytoplasmic domains in complex with a sulfonamide inhibitor.

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