Chemical Components in the PDB

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PTD : Summary

Code

PTD

One-letter code

X

Molecule name

PENTANEDIAL

Systematic names

ProgramVersionName
ACDLabs 10.04 pentanedial
OpenEye OEToolkits 1.5.0 pentanedial

Formula

C5 H8 O2

Formal charge

0

Molecular weight

100.116 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=CCCCC=O
SMILES CACTVS 3.341 O=CCCCC=O
SMILES OpenEye OEToolkits 1.5.0 C(CC=O)CC=O
Canonical SMILES CACTVS 3.341 O=CCCCC=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CC=O)CC=O

IUPAC InChI

InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2

IUPAC InChI key

SXRSQZLOMIGNAQ-UHFFFAOYSA-N
PTD

wwPDB Information

Atom count

15 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-07-12

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned