Chemical Components in the PDB

pdbe.org/chem
spacer

0BV : Summary

Code

0BV

One-letter code

X

Molecule name

phenanthren-9-ylacetaldehyde

Synonyms

9-ethylphenanthrene, oxidized and bound form

Systematic names

ProgramVersionName
ACDLabs 12.01 phenanthren-9-ylacetaldehyde
OpenEye OEToolkits 1.7.6 2-phenanthren-9-ylethanal

Formula

C16 H12 O

Formal charge

0

Molecular weight

220.266 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=CCc2cc3c(c1c2cccc1)cccc3
SMILES CACTVS 3.370 O=CCc1cc2ccccc2c3ccccc13
SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(c3c2cccc3)CC=O
Canonical SMILES CACTVS 3.370 O=CCc1cc2ccccc2c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)cc(c3c2cccc3)CC=O

IUPAC InChI

InChI=1S/C16H12O/c17-10-9-13-11-12-5-1-2-6-14(12)16-8-4-3-7-15(13)16/h1-8,10-11H,9H2

IUPAC InChI key

GLWZSGUBBSQBKG-UHFFFAOYSA-N
0BV

wwPDB Information

Atom count

29 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-28

Last modified at

2013-01-04

Status

Released

Obsoleted

Not Assigned