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- ChemComp-30T: trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 30T
NameName: trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol

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Chemical information

Composition
Formula: C26H27N5O3S / Number of atoms: 62 / Formula weight: 489.589 / Formal charge: 0
Others

4qd6

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 30T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4QD6
History
Create componentMay 14, 2014
Initial releaseJan 14, 2015
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)c3cc(nc(NC2CCC(O)CC2)c3)Nc4nnc(c4)c5ccccc5
CACTVS 3.385O[CH]1CC[CH](CC1)Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(n[nH]2)Nc3cc(cc(n3)NC4CCC(CC4)O)S(=O)(=O)c5ccccc5

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SMILES CANONICAL

CACTVS 3.385O[C@H]1CC[C@@H](CC1)Nc2cc(cc(Nc3cc([nH]n3)c4ccccc4)n2)[S](=O)(=O)c5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)c2cc(n[nH]2)Nc3cc(cc(n3)NC4CCC(CC4)O)S(=O)(=O)c5ccccc5

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InChI

InChI 1.03InChI=1S/C26H27N5O3S/c32-20-13-11-19(12-14-20)27-24-15-22(35(33,34)21-9-5-2-6-10-21)16-25(28-24)29-26-17-23(30-31-26)18-7-3-1-4-8-18/h1-10,15-17,19-20,32H,11-14H2,(H3,27,28,29,30,31)/t19-,20-

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InChIKey

InChI 1.03YIGXUZJWVOKKIO-MXVIHJGJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01trans-4-({6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl}amino)cyclohexanol
OpenEye OEToolkits 1.7.64-[[6-[(5-phenyl-1H-pyrazol-3-yl)amino]-4-(phenylsulfonyl)pyridin-2-yl]amino]cyclohexan-1-ol

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PDB entries

Showing all 1 items

PDB-4qd6:
ITK kinase domain in complex with inhibitor compound

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