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- ChemComp-NIW: 2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine... -

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Basic information

EntryDatabase: PDB chemical components / ID: NIW
NameName: 2-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
Synonyms: Nimodipine M (dehydro)

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Chemical information

Composition
Formula: C21H24N2O7 / Number of atoms: 54 / Formula weight: 416.424 / Formal charge: 0
Others

5yxl

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NIW / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5YXL
History
Create componentDec 12, 2017
Initial releaseMar 13, 2019
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / ChemicalBook / PubChem / PubChem_TPharma / SureChEMBL / 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=C(c1c(c(c(nc1C)C)C(OC(C)C)=O)c2cc([N+]([O-])=O)ccc2)OCCOC
CACTVS 3.385COCCOC(=O)c1c(C)nc(C)c(C(=O)OC(C)C)c1c2cccc(c2)[N+]([O-])=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(n1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC

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SMILES CANONICAL

CACTVS 3.385COCCOC(=O)c1c(C)nc(C)c(C(=O)OC(C)C)c1c2cccc(c2)[N+]([O-])=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(c(n1)C)C(=O)OC(C)C)c2cccc(c2)[N+](=O)[O-])C(=O)OCCOC

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InChI

InChI 1.03InChI=1S/C21H24N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12H,9-10H2,1-5H3

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InChIKey

InChI 1.03SJJUCKCPGPCJQM-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-methoxyethyl propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
OpenEye OEToolkits 2.0.6~{O}3-(2-methoxyethyl) ~{O}5-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

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PDB entries

Showing all 1 items

PDB-5yxl:
A ligand M binding to FXR

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