Chemical Components in the PDB

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UM5 : Summary

Code

UM5

One-letter code

X

Molecule name

N-ethyl-3-(1-methyl-1H-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-ethyl-3-(1-methyl-1,2,3-triazol-4-yl)-4-(pyridin-2-ylmethoxy)benzamide

Formula

C18 H19 N5 O2

Formal charge

0

Molecular weight

337.376 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCNC(=O)c1ccc(OCc2ccccn2)c(c1)c3cn(C)nn3
SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)OCc3ccccn3
Canonical SMILES CACTVS 3.385 CCNC(=O)c1ccc(OCc2ccccn2)c(c1)c3cn(C)nn3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCNC(=O)c1ccc(c(c1)c2cn(nn2)C)OCc3ccccn3

IUPAC InChI

InChI=1S/C18H19N5O2/c1-3-19-18(24)13-7-8-17(25-12-14-6-4-5-9-20-14)15(10-13)16-11-23(2)22-21-16/h4-11H,3,12H2,1-2H3,(H,19,24)

IUPAC InChI key

PXCVJESJJFPBNT-UHFFFAOYSA-N
UM5

wwPDB Information

Atom count

44 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-03-02

Last modified at

2021-03-19

Status

Released

Obsoleted

Not Assigned