Chemical Components in the PDB

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8P0 : Summary

Code

8P0

One-letter code

X

Molecule name

pyrene

Systematic names

ProgramVersionName
ACDLabs 12.01 pyrene
OpenEye OEToolkits 2.0.6 pyrene

Formula

C16 H10

Formal charge

0

Molecular weight

202.251 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1cc4c3c(c1)ccc2cccc(c23)cc4
SMILES CACTVS 3.385 c1cc2ccc3cccc4ccc(c1)c2c34
SMILES OpenEye OEToolkits 2.0.6 c1cc2ccc3cccc4c3c2c(c1)cc4
Canonical SMILES CACTVS 3.385 c1cc2ccc3cccc4ccc(c1)c2c34
Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc2ccc3cccc4c3c2c(c1)cc4

IUPAC InChI

InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H

IUPAC InChI key

BBEAQIROQSPTKN-UHFFFAOYSA-N
8P0

wwPDB Information

Atom count

26 (16 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-13

Last modified at

2018-04-20

Status

Released

Obsoleted

Not Assigned