Chemical Components in the PDB

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14U : Summary

Code

14U

One-letter code

X

Molecule name

(2S)-2-methyl-3-oxooctadecanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-2-methyl-3-oxooctadecanoic acid
OpenEye OEToolkits 1.7.2 2-methyl-3-oxidanylidene-octadecanoic acid

Formula

C19 H36 O3

Formal charge

0

Molecular weight

312.487 Da

SMILES

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

IUPAC InChI

InChI=1S/C19H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19(21)22/h17H,3-16H2,1-2H3,(H,21,22)/t17-/m0/s1

IUPAC InChI key

CTAVBSJDGRRDNY-KRWDZBQOSA-N
14U

wwPDB Information

Atom count

58 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-06-28

Last modified at

2013-04-19

Status

Released

Obsoleted

Not Assigned