Chemical Components in the PDB

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93U : Summary

Code

93U

One-letter code

X

Molecule name

2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[benzyl(methyl)amino]ethyl methyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
OpenEye OEToolkits 2.0.6 ~{O}5-methyl ~{O}3-[2-[methyl-(phenylmethyl)amino]ethyl] 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate

Formula

C26 H27 N3 O6

Formal charge

0

Molecular weight

477.509 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(C)c(C(=O)OC)c(c1cc(ccc1)[N+](=O)[O-])c(c(n2)C)C(OCCN(C)Cc3ccccc3)=O
SMILES CACTVS 3.385 COC(=O)c1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(c(n1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC
Canonical SMILES CACTVS 3.385 COC(=O)c1c(C)nc(C)c(C(=O)OCCN(C)Cc2ccccc2)c1c3cccc(c3)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(c(n1)C)C(=O)OCCN(C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC

IUPAC InChI

InChI=1S/C26H27N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15H,13-14,16H2,1-4H3

IUPAC InChI key

GROZWIBBDLLXKU-UHFFFAOYSA-N
93U

wwPDB Information

Atom count

62 (35 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