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- ChemComp-1C6: 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: 1C6
NameName: 6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole
Synonyms: omeprazole; prilosec
Commentmedication*YM

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Chemical information

Composition
Formula: C17H19N3O2S / Number of atoms: 42 / Formula weight: 329.417 / Formal charge: 0
Others

4kew

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1C6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KEW
History
Create componentApr 29, 2013
Modify synonymsApr 29, 2013
Initial releaseJul 10, 2013
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChEMBL / ChemicalBook / CompTox / HMDB / 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 12.01n2c1ccc(OC)cc1nc2SCc3ncc(c(OC)c3C)C
CACTVS 3.370COc1ccc2nc([nH]c2c1)SCc3ncc(C)c(OC)c3C
OpenEye OEToolkits 1.7.6Cc1cnc(c(c1OC)C)CSc2[nH]c3cc(ccc3n2)OC

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SMILES CANONICAL

CACTVS 3.370COc1ccc2nc([nH]c2c1)SCc3ncc(C)c(OC)c3C
OpenEye OEToolkits 1.7.6Cc1cnc(c(c1OC)C)CSc2[nH]c3cc(ccc3n2)OC

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InChI

InChI 1.03InChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)

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InChIKey

InChI 1.03XURCIPRUUASYLR-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole
OpenEye OEToolkits 1.7.66-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfanyl]-1H-benzimidazole

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PDB entries

Showing all 5 items

PDB-4kew:
structure of the A82F BM3 heme domain in complex with omeprazole

PDB-4key:
Structure of P450 BM3 A82F F87V in complex with omeprazole

PDB-4o4p:
Structure of P450 BM3 A82F F87V in complex with S-omeprazol

PDB-8dme:
CYP102A1 in Open Conformation

PDB-8dmg:
CYP102A1 in Closed Conformation

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