Chemical Components in the PDB

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SJW : Summary

Code

SJW

One-letter code

X

Molecule name

3-pyridin-3-ylpropanal

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-pyridin-3-ylpropanoic acid

Formula

C8 H9 N O2

Formal charge

0

Molecular weight

151.163 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)CCc1cccnc1
SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)CCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCc1cccnc1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)CCC(=O)O

IUPAC InChI

InChI=1S/C8H9NO2/c10-8(11)4-3-7-2-1-5-9-6-7/h1-2,5-6H,3-4H2,(H,10,11)

IUPAC InChI key

WDGXIUUWINKTGP-UHFFFAOYSA-N
SJW

wwPDB Information

Atom count

20 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-20

Last modified at

2024-06-28

Status

Released

Obsoleted

Not Assigned