Chemical Components in the PDB

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C5U : Summary

Code

C5U

One-letter code

X

Molecule name

dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Formula

C17 H18 N2 O6

Formal charge

0

Molecular weight

346.335 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N](=O)=O)C(=O)OC)C
SMILES OpenEye OEToolkits 2.0.6 CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2N(=O)=O)C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)C1=C(C)NC(=C(C1c2ccccc2[N](=O)=O)C(=O)OC)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccccc2N(=O)=O)C(=O)OC

IUPAC InChI

InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3

IUPAC InChI key

HYIMSNHJOBLJNT-UHFFFAOYSA-N
C5U

wwPDB Information

Atom count

43 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-04-10

Last modified at

2019-06-07

Status

Released

Obsoleted

Not Assigned