Chemical Components in the PDB

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LNW : Summary

Code

LNW

One-letter code

X

Molecule name

2,2'-biphenyl-3,5-diyldiacetic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2,2'-biphenyl-3,5-diyldiacetic acid
OpenEye OEToolkits 2.0.4 2-[3-(2-hydroxy-2-oxoethyl)-5-phenyl-phenyl]ethanoic acid

Formula

C16 H14 O4

Formal charge

0

Molecular weight

270.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(C(O)=O)c1cc(CC(=O)O)cc(c1)c2ccccc2
SMILES CACTVS 3.385 OC(=O)Cc1cc(CC(O)=O)cc(c1)c2ccccc2
SMILES OpenEye OEToolkits 2.0.4 c1ccc(cc1)c2cc(cc(c2)CC(=O)O)CC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)Cc1cc(CC(O)=O)cc(c1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.4 c1ccc(cc1)c2cc(cc(c2)CC(=O)O)CC(=O)O

IUPAC InChI

InChI=1S/C16H14O4/c17-15(18)9-11-6-12(10-16(19)20)8-14(7-11)13-4-2-1-3-5-13/h1-8H,9-10H2,(H,17,18)(H,19,20)

IUPAC InChI key

VAGQJIBPPQRDCK-UHFFFAOYSA-N
LNW

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-01-21

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned