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- ChemComp-IXQ: N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin... -

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Basic information

EntryDatabase: PDB chemical components / ID: IXQ
NameName: N-[3-[[[2-(6-chloranyl-5-fluoranyl-1H-benzimidazol-2-yl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]-N-methyl-methanesulfonamide
Synonyms: N-(3-{[2-(5-Chloro-6-fluoro-1H-benzoimidazol-2-yl)-pyrimidin-4-ylamino]-methyl}-pyridin-2-yl)-N-methyl-methanesulfonamide

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Chemical information

Composition
Formula: C19H17ClFN7O2S / Number of atoms: 48 / Formula weight: 461.9 / Formal charge: 0
Others

7zks

Type: non-polymer / PDB classification: HETAIN / Three letter code: IXQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZKS
History
Create componentApr 20, 2022
Modify aromatic flagAug 12, 2022
Modify descriptorAug 22, 2022
Initial releaseFeb 22, 2023
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

CACTVS 3.385CN(c1ncccc1CNc2ccnc(n2)c3[nH]c4cc(Cl)c(F)cc4n3)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)CNc2ccnc(n2)c3[nH]c4cc(c(cc4n3)F)Cl)S(=O)(=O)C

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SMILES CANONICAL

CACTVS 3.385CN(c1ncccc1CNc2ccnc(n2)c3[nH]c4cc(Cl)c(F)cc4n3)[S](C)(=O)=O
OpenEye OEToolkits 2.0.7CN(c1c(cccn1)CNc2ccnc(n2)c3[nH]c4cc(c(cc4n3)F)Cl)S(=O)(=O)C

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InChI

InChI 1.06InChI=1S/C19H17ClFN7O2S/c1-28(31(2,29)30)19-11(4-3-6-23-19)10-24-16-5-7-22-17(27-16)18-25-14-8-12(20)13(21)9-15(14)26-18/h3-9H,10H2,1-2H3,(H,25,26)(H,22,24,27)

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InChIKey

InChI 1.06SSZBLNIVOGDOJH-UHFFFAOYSA-N

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PDB entries

Showing all 2 items

PDB-7zks:
SRPK1 IN COMPLEX WITH INHIBITOR

PDB-7zkx:
SRPK2 IN COMPLEX WITH INHIBITOR

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