Chemical Components in the PDB

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9GE : Summary

Code

9GE

One-letter code

X

Molecule name

(~{E})-13-methyltetradec-2-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (~{E})-13-methyltetradec-2-enoic acid

Formula

C15 H28 O2

Formal charge

0

Molecular weight

240.382 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)CCCCCCCCCC=CC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CC(C)CCCCCCCCCC=CC(=O)O
Canonical SMILES CACTVS 3.385 CC(C)CCCCCCCCC\C=C\C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)CCCCCCCCC/C=C/C(=O)O

IUPAC InChI

InChI=1S/C15H28O2/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15(16)17/h11,13-14H,3-10,12H2,1-2H3,(H,16,17)/b13-11+

IUPAC InChI key

HNGBGNIRFVZXOQ-ACCUITESSA-N
9GE

wwPDB Information

Atom count

45 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-18

Last modified at

2017-11-10

Status

Released

Obsoleted

Not Assigned