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- ChemComp-2TA: N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2TA
NameName: N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide
Synonyms: Fedratinib
Commentmedication, anticancer*YM

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Chemical information

Composition
Formula: C27H36N6O3S / Number of atoms: 73 / Formula weight: 524.678 / Formal charge: 0
Others

4ogj

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2TA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4OGJ
History
Create componentJan 28, 2014
Initial releaseFeb 26, 2014
Modify synonymsFeb 3, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DrugBank / GtoPharmacology / HMDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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)(NC(C)(C)C)c1cccc(c1)Nc2nc(ncc2C)Nc4ccc(OCCN3CCCC3)cc4
CACTVS 3.385Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C
OpenEye OEToolkits 1.7.6Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4

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SMILES CANONICAL

CACTVS 3.385Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc4cccc(c4)[S](=O)(=O)NC(C)(C)C
OpenEye OEToolkits 1.7.6Cc1cnc(nc1Nc2cccc(c2)S(=O)(=O)NC(C)(C)C)Nc3ccc(cc3)OCCN4CCCC4

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InChI

InChI 1.03InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)

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InChIKey

InChI 1.03JOOXLOJCABQBSG-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-tert-butyl-3-{[5-methyl-2-({4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]amino}benzenesulfonamide
OpenEye OEToolkits 1.7.6N-tert-butyl-3-[[5-methyl-2-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide

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PDB entries

Showing all 7 items

4ogj

4ps5

6vne

8s5w

8xv9

8z7u

8z7y

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