Chemical Components in the PDB

pdbe.org/chem
spacer

93O : Summary

Code

93O

One-letter code

X

Molecule name

2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methoxyethyl (2E)-3-phenylprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
OpenEye OEToolkits 2.0.6 ~{O}3-(2-methoxyethyl) ~{O}5-[(~{E})-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

Formula

C27 H26 N2 O7

Formal charge

0

Molecular weight

490.505 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1(nc(c(c(c1C(=O)OCCOC)c2cc(ccc2)[N+]([O-])=O)C(=O)OC[C@H]=Cc3ccccc3)C)C
SMILES CACTVS 3.385 COCCOC(=O)c1c(C)nc(C)c(C(=O)OCC=Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(c(n1)C)C(=O)OCC=Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC
Canonical SMILES CACTVS 3.385 COCCOC(=O)c1c(C)nc(C)c(C(=O)OC/C=C/c2ccccc2)c1c3cccc(c3)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(c(n1)C)C(=O)OC/C=C/c2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OCCOC

IUPAC InChI

InChI=1S/C27H26N2O7/c1-18-23(26(30)35-14-8-11-20-9-5-4-6-10-20)25(21-12-7-13-22(17-21)29(32)33)24(19(2)28-18)27(31)36-16-15-34-3/h4-13,17H,14-16H2,1-3H3/b11-8+

IUPAC InChI key

HUTPFIMQINDZDT-DHZHZOJOSA-N
93O

wwPDB Information

Atom count

62 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-11

Last modified at

2019-03-08

Status

Released

Obsoleted

Not Assigned