Chemical Components in the PDB

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LUW : Summary

Code

LUW

One-letter code

X

Molecule name

4-oxidanyl-~{N}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-oxidanyl-~{N}-[(4-phenoxyphenyl)methyl]-2-pyrazol-1-yl-pyrimidine-5-carboxamide

Formula

C21 H17 N5 O3

Formal charge

0

Molecular weight

387.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1nc(ncc1C(=O)NCc2ccc(Oc3ccccc3)cc2)n4cccn4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Oc2ccc(cc2)CNC(=O)c3cnc(nc3O)n4cccn4
Canonical SMILES CACTVS 3.385 Oc1nc(ncc1C(=O)NCc2ccc(Oc3ccccc3)cc2)n4cccn4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)Oc2ccc(cc2)CNC(=O)c3cnc(nc3O)n4cccn4

IUPAC InChI

InChI=1S/C21H17N5O3/c27-19(18-14-23-21(25-20(18)28)26-12-4-11-24-26)22-13-15-7-9-17(10-8-15)29-16-5-2-1-3-6-16/h1-12,14H,13H2,(H,22,27)(H,23,25,28)

IUPAC InChI key

WBANHLSPTRNPCR-UHFFFAOYSA-N
LUW

wwPDB Information

Atom count

46 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-09-10

Last modified at

2019-11-29

Status

Released

Obsoleted

Not Assigned