Chemical Components in the PDB

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C8U : Summary

Code

C8U

One-letter code

X

Molecule name

methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 methyl (4~{S})-2,6-dimethyl-5-nitro-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate

Formula

C16 H15 F3 N2 O4

Formal charge

0

Molecular weight

356.297 Da

SMILES

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

IUPAC InChI

InChI=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

IUPAC InChI key

ZFLWDHHVRRZMEI-ZDUSSCGKSA-N
C8U

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-16

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned