Chemical Components in the PDB

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D0G : Summary

Code

D0G

One-letter code

X

Molecule name

(14S)-14-methylhexadecanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (14S)-14-methylhexadecanoic acid
OpenEye OEToolkits 2.0.6 (14~{S})-14-methylhexadecanoic acid

Formula

C17 H34 O2

Formal charge

0

Molecular weight

270.451 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCCCCCCCCCC(C)CC)CC(O)=O
SMILES CACTVS 3.385 CC[CH](C)CCCCCCCCCCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCC(C)CCCCCCCCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 CC[C@H](C)CCCCCCCCCCCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@H](C)CCCCCCCCCCCCC(=O)O

IUPAC InChI

InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1

IUPAC InChI key

FXUKWLSZZHVEJD-INIZCTEOSA-N
D0G

wwPDB Information

Atom count

53 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-11

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned