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- ChemComp-RZX: 2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfiny... -

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Basic information

EntryDatabase: PDB chemical components / ID: RZX
NameName: 2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1H-benzimidazole
Synonyms: Rabeprazole

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Chemical information

Composition
Formula: C18H21N3O3S / Number of atoms: 46 / Formula weight: 359.443 / Formal charge: 0
Others

3pgl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: RZX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3PGL
History
Create componentNov 9, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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

ACDLabs 12.01O=S(c2nc1ccccc1n2)Cc3nccc(OCCCOC)c3C
CACTVS 3.370COCCCOc1ccnc(C[S](=O)c2[nH]c3ccccc3n2)c1C
OpenEye OEToolkits 1.7.0Cc1c(ccnc1CS(=O)c2[nH]c3ccccc3n2)OCCCOC

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SMILES CANONICAL

CACTVS 3.370COCCCOc1ccnc(C[S@@](=O)c2[nH]c3ccccc3n2)c1C
OpenEye OEToolkits 1.7.0Cc1c(ccnc1C[S@@](=O)c2[nH]c3ccccc3n2)OCCCOC

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InChI

InChI 1.03InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m1/s1

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InChIKey

InChI 1.03YREYEVIYCVEVJK-RUZDIDTESA-N

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SYSTEMATIC NAME

ACDLabs 12.012-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1H-benzimidazole
OpenEye OEToolkits 1.7.02-[(R)-[4-(3-methoxypropoxy)-3-methyl-pyridin-2-yl]methylsulfinyl]-1H-benzimidazole

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PDB entries

Showing all 1 items

PDB-3pgl:
Crystal structure of human small C-terminal domain phosphatase 1 (Scp1) bound to rabeprazole

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