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- ChemComp-QW7: 1-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperid... -

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Basic information

EntryDatabase: PDB chemical components / ID: QW7
NameName: 1-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperidin-2-yl]phenyl}-1H-benzimidazole

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Chemical information

Composition
Formula: C27H27Cl2N3O / Number of atoms: 60 / Formula weight: 480.429 / Formal charge: 0
Others

6vcb

Type: non-polymer / PDB classification: HETAIN / Three letter code: QW7 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VCB
History
Create componentJan 3, 2020
Initial releaseJul 22, 2020
External linksUniChem / ChemSpider / ChEMBL / PubChem / 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 12.01CC(c1c(ccc(c1Cl)OC)Cl)n5cnc4ccc(c3c(C2NCCCC2)cccc3)cc45
CACTVS 3.385COc1ccc(Cl)c([CH](C)n2cnc3ccc(cc23)c4ccccc4[CH]5CCCCN5)c1Cl
OpenEye OEToolkits 2.0.7CC(c1c(ccc(c1Cl)OC)Cl)n2cnc3c2cc(cc3)c4ccccc4C5CCCCN5

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SMILES CANONICAL

CACTVS 3.385COc1ccc(Cl)c([C@@H](C)n2cnc3ccc(cc23)c4ccccc4[C@H]5CCCCN5)c1Cl
OpenEye OEToolkits 2.0.7C[C@H](c1c(ccc(c1Cl)OC)Cl)n2cnc3c2cc(cc3)c4ccccc4[C@H]5CCCCN5

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InChI

InChI 1.03InChI=1S/C27H27Cl2N3O/c1-17(26-21(28)11-13-25(33-2)27(26)29)32-16-31-23-12-10-18(15-24(23)32)19-7-3-4-8-20(19)22-9-5-6-14-30-22/h3-4,7-8,10-13,15-17,22,30H,5-6,9,14H2,1-2H3/t17-,22-/m1/s1

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InChIKey

InChI 1.03YFCMSHPEVDOMQA-VGOFRKELSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-[(1R)-1-(2,6-dichloro-3-methoxyphenyl)ethyl]-6-{2-[(2R)-piperidin-2-yl]phenyl}-1H-benzimidazole
OpenEye OEToolkits 2.0.71-[(1~{R})-1-[2,6-bis(chloranyl)-3-methoxy-phenyl]ethyl]-6-[2-[(2~{R})-piperidin-2-yl]phenyl]benzimidazole

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PDB entries

Showing all 1 items

PDB-6vcb:
Cryo-EM structure of the Glucagon-like peptide-1 receptor in complex with G protein, GLP-1 peptide and a positive allosteric modulator

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