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- ChemComp-06X: Amlodipine -

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Basic information

EntryDatabase: PDB chemical components / ID: 06X
NameName: Amlodipine
Synonyms: O3-ethyl O5-methyl 2-(2-azanylethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
Commentmedication, channel blocker*YM

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Chemical information

Composition
Formula: C20H25ClN2O5 / Number of atoms: 53 / Formula weight: 408.876 / Formal charge: 0
Others

3tmz

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: 06X / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3TMZ
History
Create componentSep 15, 2011
Initial releaseSep 7, 2012
Modify synonymsJun 5, 2020
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

CACTVS 3.370CCOC(=O)C1=C(COCCN)NC(=C([CH]1c2ccccc2Cl)C(=O)OC)C
OpenEye OEToolkits 1.7.2CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN

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SMILES CANONICAL

CACTVS 3.370CCOC(=O)C1=C(COCCN)NC(=C([C@H]1c2ccccc2Cl)C(=O)OC)C
OpenEye OEToolkits 1.7.2CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN

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InChI

InChI 1.03InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3/t17-/m1/s1

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InChIKey

InChI 1.03HTIQEAQVCYTUBX-QGZVFWFLSA-N

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PDB entries

Showing all 2 items

PDB-3tmz:
Crystal Structure of P450 2B4(H226Y) in complex with Amlodipine

PDB-3ua5:
Crystal Structure of P450 2B6 (Y226H/K262R) in complex with two molecules of Amlodipine

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