Chemical Components in the PDB

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PW6 : Summary

Code

PW6

One-letter code

X

Molecule name

(2E,5E,7Z,9E,11E,13E,15Z,17E,19Z,21E,23E)-24-methyl-25-oxohexacosa-2,5,7,9,11,13,15,17,19,21,23-undecaenoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (5~{E},7~{Z},9~{E},11~{E},13~{E},15~{Z},17~{E},19~{Z},21~{E},23~{E})-24-methyl-25-oxidanylidene-hexacosa-2,5,7,9,11,13,15,17,19,21,23-undecaenoic acid

Formula

C27 H30 O3

Formal charge

0

Molecular weight

402.525 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)C(C)=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC=CC(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(=CC=CC=CC=CC=CC=CC=CC=CC=CC=CCC=CC(=O)O)C(=O)C
Canonical SMILES CACTVS 3.385 CC(=O)C(/C)=C/C=C/C=C\C=C\C=C/C=C/C=C/C=C/C=C\C=C\C/C=C/C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C/C(=C\C=C\C=C/C=C/C=C\C=C\C=C\C=C\C=C/C=C/CC=CC(=O)O)/C(=O)C

IUPAC InChI

InChI=1S/C27H30O3/c1-25(26(2)28)23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-27(29)30/h3-19,21-24H,20H2,1-2H3,(H,29,30)/b5-3+,6-4+,9-7-,10-8+,13-11+,14-12-,17-15-,18-16+,21-19+,24-22+,25-23+

IUPAC InChI key

ZUWHINCAQDXMJU-JXLQPSFDSA-N
PW6

wwPDB Information

Atom count

60 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-07

Last modified at

2024-08-09

Status

Released

Obsoleted

Not Assigned