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- ChemComp-IIM: 4-[4-(4-fluorophenyl)-2-[4-[methyl(oxidanyl)-$l^{3}-sulfanyl]phen... -

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Basic information

EntryDatabase: PDB chemical components / ID: IIM
NameName: 4-[4-(4-fluorophenyl)-2-[4-[methyl(oxidanyl)-$l^{3}-sulfanyl]phenyl]-1~{H}-imidazol-5-yl]pyridine

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Chemical information

Composition
Formula: C21H16FN3OS / Number of atoms: 43 / Formula weight: 377.435 / Formal charge: 0
Others

7z6i

Type: non-polymer / PDB classification: HETAIN / Three letter code: IIM / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7Z6I
History
Create componentMar 22, 2022
Modify descriptorAug 22, 2022
Initial releaseJun 14, 2023
External linksUniChem / ChemSpider / PubChem / 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 3.385C[S](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4

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SMILES CANONICAL

CACTVS 3.385C[S@](=O)c1ccc(cc1)c2[nH]c(c3ccncc3)c(n2)c4ccc(F)cc4
OpenEye OEToolkits 2.0.7CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccc(cc3)F)c4ccncc4

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InChI

InChI 1.06InChI=1S/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)/t27-/m0/s1

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InChIKey

InChI 1.06CDMGBJANTYXAIV-MHZLTWQESA-N

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PDB entries

Showing all 1 items

PDB-7z6i:
Crystal structure of p38alpha C162S in complex with SB20358 and CAS 2094667-81-7 (behind catalytic site; Y35 in), P 21 21 21

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