Chemical Components in the PDB

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FGM : Summary

Code

FGM

One-letter code

X

Molecule name

(2R,3R)-2-hexyl-3-hydroxytridecanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,3R)-2-hexyl-3-hydroxytridecanoic acid
OpenEye OEToolkits 1.7.2 (2R,3R)-2-hexyl-3-oxidanyl-tridecanoic acid

Formula

C19 H38 O3

Formal charge

0

Molecular weight

314.503 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(CCCCCC)C(O)CCCCCCCCCC
SMILES CACTVS 3.370 CCCCCCCCCC[CH](O)[CH](CCCCCC)C(O)=O
SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCCC(C(CCCCCC)C(=O)O)O
Canonical SMILES CACTVS 3.370 CCCCCCCCCC[C@@H](O)[C@@H](CCCCCC)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.2 CCCCCCCCCC[C@H]([C@@H](CCCCCC)C(=O)O)O

IUPAC InChI

InChI=1S/C19H38O3/c1-3-5-7-9-10-11-12-14-16-18(20)17(19(21)22)15-13-8-6-4-2/h17-18,20H,3-16H2,1-2H3,(H,21,22)/t17-,18-/m1/s1

IUPAC InChI key

OYDUHHOWTJLUGL-QZTJIDSGSA-N
FGM

wwPDB Information

Atom count

60 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-11-01

Last modified at

2011-11-11

Status

Released

Obsoleted

Not Assigned