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- ChemComp-7GS: {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 7GS
NameName: {2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone

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Chemical information

Composition
Formula: C31H31FN8O2 / Number of atoms: 73 / Formula weight: 566.629 / Formal charge: 0
Others

5tq8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 7GS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5TQ8
History
Create componentOct 24, 2016
Initial releaseJan 11, 2017
External linksUniChem / ChemSpider / BindingDB / ChEMBL / GtoPharmacology / 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 12.01c7c(c(c1cc2c(cc1)c(nn2)c4nc3CCN(Cc3n4)C(=O)c5ncc(nc5)N6CCCCC6)cc(c7O)F)CC
CACTVS 3.385CCc1cc(O)c(F)cc1c2ccc3c(c2)n[nH]c3c4[nH]c5CN(CCc5n4)C(=O)c6cnc(cn6)N7CCCCC7
OpenEye OEToolkits 2.0.6CCc1cc(c(cc1c2ccc3c(c2)n[nH]c3c4[nH]c5c(n4)CCN(C5)C(=O)c6cnc(cn6)N7CCCCC7)F)O

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SMILES CANONICAL

CACTVS 3.385CCc1cc(O)c(F)cc1c2ccc3c(c2)n[nH]c3c4[nH]c5CN(CCc5n4)C(=O)c6cnc(cn6)N7CCCCC7
OpenEye OEToolkits 2.0.6CCc1cc(c(cc1c2ccc3c(c2)n[nH]c3c4[nH]c5c(n4)CCN(C5)C(=O)c6cnc(cn6)N7CCCCC7)F)O

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InChI

InChI 1.03InChI=1S/C31H31FN8O2/c1-2-18-13-27(41)22(32)14-21(18)19-6-7-20-24(12-19)37-38-29(20)30-35-23-8-11-40(17-26(23)36-30)31(42)25-15-34-28(16-33-25)39-9-4-3-5-10-39/h6-7,12-16,41H,2-5,8-11,17H2,1H3,(H,35,36)(H,37,38)

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InChIKey

InChI 1.03XDJGNPSZQSWJCV-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01{2-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-2H-indazol-3-yl]-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl}[5-(piperidin-1-yl)pyrazin-2-yl]methanone
OpenEye OEToolkits 2.0.6[2-[6-(2-ethyl-5-fluoranyl-4-oxidanyl-phenyl)-2~{H}-indazol-3-yl]-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-(5-piperidin-1-ylpyrazin-2-yl)methanone

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PDB entries

Showing all 1 items

PDB-5tq8:
Design and Synthesis of a pan-JAK Kinase Inhibitor Clinical Candidate (PF-06263276) Suitable for Inhaled and Topical Delivery for the Treatment of Inflammatory Diseases of the Lungs and Skin

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