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- ChemComp-RXQ: N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,... -

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Basic information

EntryDatabase: PDB chemical components / ID: RXQ
NameName: N-[3-[5-(4-Chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]benzenesulfonamide
Synonyms: N-[3-[[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]carbonyl]-2,4-bis(fluoranyl)phenyl]benzenesulfonamide; LIJTF500127

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Chemical information

Composition
Formula: C26H16ClF2N3O3S / Number of atoms: 52 / Formula weight: 523.938 / Formal charge: 0
Others

7ats

Type: non-polymer / PDB classification: HETAIN / Three letter code: RXQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ATS
History
Create componentOct 31, 2020
Initial releaseNov 25, 2020
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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385Fc1ccc(N[S](=O)(=O)c2ccccc2)c(F)c1C(=O)c3c[nH]c4ncc(cc34)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)c5ccc(cc5)Cl)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(N[S](=O)(=O)c2ccccc2)c(F)c1C(=O)c3c[nH]c4ncc(cc34)c5ccc(Cl)cc5
OpenEye OEToolkits 2.0.7c1ccc(cc1)S(=O)(=O)Nc2ccc(c(c2F)C(=O)c3c[nH]c4c3cc(cn4)c5ccc(cc5)Cl)F

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InChI

InChI 1.03InChI=1S/C26H16ClF2N3O3S/c27-17-8-6-15(7-9-17)16-12-19-20(14-31-26(19)30-13-16)25(33)23-21(28)10-11-22(24(23)29)32-36(34,35)18-4-2-1-3-5-18/h1-14,32H,(H,30,31)

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InChIKey

InChI 1.03RITQXDGVBQEJQA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7ats:
The LIMK1 Kinase Domain Bound To LIJTF500127

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