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- ChemComp-G2G: 5-TERT-BUTYL-2-(4-METHYLPHENYL)-3-{[({4-[6-(MORPHOLIN-4-YLMETHYL)... -

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Basic information

EntryDatabase: PDB chemical components / ID: G2G
NameName: 5-tert-butyl-2-(4-methylphenyl)-3-{[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1-naphthyl}amino)carbonyl]amino}-1H-pyrazol-2-ium

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Chemical information

Composition
Formula: C35H39N6O2 / Number of atoms: 82 / Formula weight: 575.723 / Formal charge: 1
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: G2G / Ideal coordinates details: Corina V3.40
History
Create componentJun 6, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
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 10.04O=C(Nc2[n+](c1ccc(cc1)C)nc(c2)C(C)(C)C)Nc4c3c(cccc3)c(cc4)c5ccc(nc5)CN6CCOCC6
CACTVS 3.341Cc1ccc(cc1)[n+]2[nH]c(cc2NC(=O)Nc3ccc(c4ccc(CN5CCOCC5)nc4)c6ccccc36)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)[n+]2c(cc([nH]2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)c5ccc(nc5)CN6CCOCC6

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SMILES CANONICAL

CACTVS 3.341Cc1ccc(cc1)[n+]2[nH]c(cc2NC(=O)Nc3ccc(c4ccc(CN5CCOCC5)nc4)c6ccccc36)C(C)(C)C
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)[n+]2c(cc([nH]2)C(C)(C)C)NC(=O)Nc3ccc(c4c3cccc4)c5ccc(nc5)CN6CCOCC6

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InChI

InChI 1.03InChI=1S/C35H38N6O2/c1-24-9-13-27(14-10-24)41-33(21-32(39-41)35(2,3)4)38-34(42)37-31-16-15-28(29-7-5-6-8-30(29)31)25-11-12-26(36-22-25)23-40-17-19-43-20-18-40/h5-16,21-22H,17-20,23H2,1-4H3,(H2,37,38,39,42)/p+1

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InChIKey

InChI 1.03AJSMPUSEUKXNDW-UHFFFAOYSA-O

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SYSTEMATIC NAME

ACDLabs 10.045-tert-butyl-2-(4-methylphenyl)-3-[({4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl}carbamoyl)amino]-1H-pyrazol-2-ium
OpenEye OEToolkits 1.5.01-[5-tert-butyl-2-(4-methylphenyl)-1H-pyrazol-2-ium-3-yl]-3-[4-[6-(morpholin-4-ylmethyl)pyridin-3-yl]naphthalen-1-yl]urea

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PDB entries

Showing all 1 items

PDB-2puu:
Crystal structure of p38 complex with 1-(5-tert-Butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(6-morpholin-4-ylmethyl-pyridin-3-yl)naphthalen-1-yl]urea

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