Chemical Components in the PDB

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PML : Summary

Code

PML

One-letter code

X

Molecule name

PIMELIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 heptanedioic acid
OpenEye OEToolkits 1.5.0 heptanedioic acid

Formula

C7 H12 O4

Formal charge

0

Molecular weight

160.168 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)CCCCCC(=O)O
SMILES CACTVS 3.341 OC(=O)CCCCCC(O)=O
SMILES OpenEye OEToolkits 1.5.0 C(CCC(=O)O)CCC(=O)O
Canonical SMILES CACTVS 3.341 OC(=O)CCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C(CCC(=O)O)CCC(=O)O

IUPAC InChI

InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)

IUPAC InChI key

WLJVNTCWHIRURA-UHFFFAOYSA-N
PML

wwPDB Information

Atom count

23 (11 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned