Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PW2 : Summary

Code

PW2

One-letter code

X

Molecule name

2-[[5-(6-methoxynaphthalen-2-yl)-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[[5-(6-methoxynaphthalen-2-yl)-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid

Formula

C19 H16 N2 O5

Formal charge

0

Molecular weight

352.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)c3cnc(c(O)c3)C(=O)NCC(O)=O
SMILES OpenEye OEToolkits 2.0.7 COc1ccc2cc(ccc2c1)c3cc(c(nc3)C(=O)NCC(=O)O)O
Canonical SMILES CACTVS 3.385 COc1ccc2cc(ccc2c1)c3cnc(c(O)c3)C(=O)NCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc2cc(ccc2c1)c3cc(c(nc3)C(=O)NCC(=O)O)O

IUPAC InChI

InChI=1S/C19H16N2O5/c1-26-15-5-4-11-6-12(2-3-13(11)7-15)14-8-16(22)18(20-9-14)19(25)21-10-17(23)24/h2-9,22H,10H2,1H3,(H,21,25)(H,23,24)

IUPAC InChI key

PJNFXXUNCQIGBZ-UHFFFAOYSA-N
PW2

wwPDB Information

Atom count

42 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-04-29

Last modified at

2020-05-15

Status

Released

Obsoleted

Not Assigned