Chemical Components in the PDB

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U0G : Summary

Code

U0G

One-letter code

X

Molecule name

4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(2-{[(2-hydroxyphenyl)methyl]amino}ethyl)-2,5-dimethoxybenzonitrile
OpenEye OEToolkits 2.0.7 4-[2-[(2-hydroxyphenyl)methylamino]ethyl]-2,5-dimethoxy-benzenecarbonitrile

Formula

C18 H20 N2 O3

Formal charge

0

Molecular weight

312.363 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 COc2c(cc(c(CCNCc1c(cccc1)O)c2)OC)C#N
SMILES CACTVS 3.385 COc1cc(C#N)c(OC)cc1CCNCc2ccccc2O
SMILES OpenEye OEToolkits 2.0.7 COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O
Canonical SMILES CACTVS 3.385 COc1cc(C#N)c(OC)cc1CCNCc2ccccc2O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(c(cc1C#N)OC)CCNCc2ccccc2O

IUPAC InChI

InChI=1S/C18H20N2O3/c1-22-17-10-15(11-19)18(23-2)9-13(17)7-8-20-12-14-5-3-4-6-16(14)21/h3-6,9-10,20-21H,7-8,12H2,1-2H3

IUPAC InChI key

VWEDZTZAXHMZIL-UHFFFAOYSA-N
U0G

wwPDB Information

Atom count

43 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-08

Last modified at

2020-09-18

Status

Released

Obsoleted

Not Assigned