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- ChemComp-S4K: 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyri... -

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Basic information

EntryDatabase: PDB chemical components / ID: S4K
NameName: 1-(4-fluorophenyl)-N-[3-fluoro-4-[(3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-2,3-dimethyl-5-oxopyrazole-4-carboxamide
Synonyms: ~{N}-[3-fluoranyl-4-[(3-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxidanylidene-pyrazole-4-carboxamide; N-(3-fluoro-4-((3-phenyl-1H-pyrrolo[2,3-b] ...Synonyms: ~{N}-[3-fluoranyl-4-[(3-phenyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-(4-fluorophenyl)-2,3-dimethyl-5-oxidanylidene-pyrazole-4-carboxamide; N-(3-fluoro-4-((3-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy)phenyl)-2-(4-fluorophenyl)-1,5-dimethyl-3-oxo-2,3-dihydro-1H-pyrazole-4-carboxamide

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Chemical information

Composition
Formula: C31H23F2N5O3 / Number of atoms: 64 / Formula weight: 551.543 / Formal charge: 0
Others

7avx

Type: non-polymer / PDB classification: HETAIN / Three letter code: S4K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AVX
History
Create componentNov 6, 2020
Initial releaseMar 3, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / 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

CACTVS 3.385CN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4[nH]cc(c5ccccc5)c34)c(F)c2)c6ccc(F)cc6
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(N1C)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4c(c[nH]5)c6ccccc6

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SMILES CANONICAL

CACTVS 3.385CN1N(C(=O)C(=C1C)C(=O)Nc2ccc(Oc3ccnc4[nH]cc(c5ccccc5)c34)c(F)c2)c6ccc(F)cc6
OpenEye OEToolkits 2.0.7CC1=C(C(=O)N(N1C)c2ccc(cc2)F)C(=O)Nc3ccc(c(c3)F)Oc4ccnc5c4c(c[nH]5)c6ccccc6

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InChI

InChI 1.03InChI=1S/C31H23F2N5O3/c1-18-27(31(40)38(37(18)2)22-11-8-20(32)9-12-22)30(39)36-21-10-13-25(24(33)16-21)41-26-14-15-34-29-28(26)23(17-35-29)19-6-4-3-5-7-19/h3-17H,1-2H3,(H,34,35)(H,36,39)

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InChIKey

InChI 1.03RGAZVGZUBCFHRJ-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7avx:
MerTK kinase domain in complex with NPS-1034

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