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- ChemComp-C8U: methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: C8U
NameName: methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

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Chemical information

Composition
Formula: C16H15F3N2O4 / Number of atoms: 40 / Formula weight: 356.297 / Formal charge: 0
Others

6jp8

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: C8U / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6JP8
History
Create componentApr 16, 2019
Initial releaseJun 12, 2019
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / GtoPharmacology / 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 3.385COC(=O)C1=C(C)NC(=C([CH]1c2ccccc2C(F)(F)F)[N](=O)=O)C
OpenEye OEToolkits 2.0.6CC1=C(C(C(=C(N1)C)N(=O)=O)c2ccccc2C(F)(F)F)C(=O)OC

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SMILES CANONICAL

CACTVS 3.385COC(=O)C1=C(C)NC(=C([C@H]1c2ccccc2C(F)(F)F)[N](=O)=O)C
OpenEye OEToolkits 2.0.6CC1=C([C@@H](C(=C(N1)C)N(=O)=O)c2ccccc2C(F)(F)F)C(=O)OC

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InChI

InChI 1.03InChI=1S/C16H15F3N2O4/c1-8-12(15(22)25-3)13(14(21(23)24)9(2)20-8)10-6-4-5-7-11(10)16(17,18)19/h4-7,13,20H,1-3H3/t13-/m0/s1

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InChIKey

InChI 1.03ZFLWDHHVRRZMEI-ZDUSSCGKSA-N

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PDB entries

Showing all 3 items

PDB-6jp8:
Rabbit Cav1.1-Bay K8644 Complex

PDB-7jpk:
Rabbit Cav1.1 in the presence of 100 micromolar (S)-(-)-Bay K8644 in nanodiscs at 3.0 Angstrom resolution

PDB-7jpl:
Rabbit Cav1.1 in the presence of 10 micromolar (S)-(-)-Bay K8644 in nanodiscs at 3.4 Angstrom resolution

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