Chemical Components in the PDB

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PEY : Summary

Code

PEY

One-letter code

X

Molecule name

PHENANTHRENE

Systematic names

ProgramVersionName
ACDLabs 10.04 phenanthrene
OpenEye OEToolkits 1.5.0 phenanthrene

Formula

C14 H10

Formal charge

0

Molecular weight

178.229 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 c3cc2ccc1ccccc1c2cc3
SMILES CACTVS 3.341 c1ccc2c(c1)ccc3ccccc23
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)ccc3c2cccc3
Canonical SMILES CACTVS 3.341 c1ccc2c(c1)ccc3ccccc23
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)ccc3c2cccc3

IUPAC InChI

InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

IUPAC InChI key

YNPNZTXNASCQKK-UHFFFAOYSA-N
PEY

wwPDB Information

Atom count

24 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-07-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned