Chemical Components in the PDB

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J1W : Summary

Code

J1W

One-letter code

X

Molecule name

2-Bromopalmitic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-bromanylhexadecanoic acid

Formula

C16 H31 Br O2

Formal charge

0

Molecular weight

335.32 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCCCCCCCCCCCCC[CH](Br)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCCC(C(=O)O)Br
Canonical SMILES CACTVS 3.385 CCCCCCCCCCCCCC[C@@H](Br)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCCCCCCCCCCCCC[C@H](C(=O)O)Br

IUPAC InChI

InChI=1S/C16H31BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(17)16(18)19/h15H,2-14H2,1H3,(H,18,19)/t15-/m1/s1

IUPAC InChI key

DPRAYRYQQAXQPE-OAHLLOKOSA-N
J1W

wwPDB Information

Atom count

50 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-12

Last modified at

2020-01-31

Status

Released

Obsoleted

Not Assigned