Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

QPI : Summary

Code

QPI

One-letter code

X

Molecule name

naphthalene-1,3-diol

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 naphthalene-1,3-diol

Formula

C10 H8 O2

Formal charge

0

Molecular weight

160.169 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Oc1cc(O)c2ccccc2c1
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(cc2O)O
Canonical SMILES CACTVS 3.385 Oc1cc(O)c2ccccc2c1
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)cc(cc2O)O

IUPAC InChI

InChI=1S/C10H8O2/c11-8-5-7-3-1-2-4-9(7)10(12)6-8/h1-6,11-12H

IUPAC InChI key

XOOMNEFVDUTJPP-UHFFFAOYSA-N
QPI

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-30

Last modified at

2024-03-08

Status

Released

Obsoleted

Not Assigned