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- ChemComp-6UB: amlodipine -

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Basic information

EntryDatabase: PDB chemical components / ID: 6UB
NameName: amlodipine / Synonyms: ~{O}3-ethyl ~{O}5-methyl

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Chemical information

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

5kmd

Type: non-polymer / PDB classification: HETAIN / Three letter code: 6UB / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KMD
History
Create componentJun 27, 2016
Initial releaseAug 31, 2016
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 3.385CCOC(=O)C1=C(COCCN)NC(=C([CH]1c2ccccc2Cl)C(=O)OC)C
OpenEye OEToolkits 2.0.5CCOC(=O)C1=C(NC(=C(C1c2ccccc2Cl)C(=O)OC)C)COCCN

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SMILES CANONICAL

CACTVS 3.385CCOC(=O)C1=C(COCCN)NC(=C([C@@H]1c2ccccc2Cl)C(=O)OC)C
OpenEye OEToolkits 2.0.5CCOC(=O)C1=C(NC(=C([C@@H]1c2ccccc2Cl)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-/m0/s1

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InChIKey

InChI 1.03HTIQEAQVCYTUBX-KRWDZBQOSA-N

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PDB entries

Showing all 4 items

PDB-5kmd:
Structure of CavAb in complex with amlodipine

PDB-6ke5:
Structure of CavAb in complex with Diltiazem and Amlodipine

PDB-7jpx:
Rabbit Cav1.1 in the presence of 100 micromolar amlodipine in nanodiscs at 2.9 Angstrom resolution

PDB-8we8:
Human L-type voltage-gated calcium channel Cav1.2 in the presence of calciseptine, amlodipine and pinaverium at 2.9 Angstrom resolution

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