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- ChemComp-6U9: nimodipine -

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Basic information

EntryDatabase: PDB chemical components / ID: 6U9
NameName: nimodipine
Synonyms: ~{O}3-(2-methoxyethyl) ~{O}5-propan-2-yl (4~{S})-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Commentchannel blocker*YM

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Chemical information

Composition
Formula: C21H26N2O7 / Number of atoms: 56 / Formula weight: 418.44 / Formal charge: 0
Others

5kmf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 6U9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5KMF
History
Create componentJun 27, 2016
Initial releaseAug 31, 2016
Modify synonymsMar 13, 2021
External linksUniChem / ChemSpider / ChEMBL / CompTox / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 3.385COCCOC(=O)C1=C(C)NC(=C([CH]1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C
OpenEye OEToolkits 2.0.5CC1=C(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)C1=C(C)NC(=C([C@H]1c2cccc(c2)[N+]([O-])=O)C(=O)OC(C)C)C
OpenEye OEToolkits 2.0.5CC1=C([C@@H](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/C21H26N2O7/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/h6-8,11-12,19,22H,9-10H2,1-5H3/t19-/m0/s1

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InChIKey

InChI 1.03UIAGMCDKSXEBJQ-IBGZPJMESA-N

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PDB entries

Showing all 1 items

PDB-5kmf:
Structure of CavAb in complex with nimodipine

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