Chemical Components in the PDB

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65W : Summary

Code

65W

One-letter code

X

Molecule name

2-methyl-2-[4-(naphthalen-1-yl)phenoxy]propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-2-[4-(naphthalen-1-yl)phenoxy]propanoic acid
OpenEye OEToolkits 2.0.4 2-methyl-2-(4-naphthalen-1-ylphenoxy)propanoic acid

Formula

C20 H18 O3

Formal charge

0

Molecular weight

306.355 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(C(C)(C)Oc1ccc(cc1)c3c2ccccc2ccc3)O
SMILES CACTVS 3.385 CC(C)(Oc1ccc(cc1)c2cccc3ccccc23)C(O)=O
SMILES OpenEye OEToolkits 2.0.4 CC(C)(C(=O)O)Oc1ccc(cc1)c2cccc3c2cccc3
Canonical SMILES CACTVS 3.385 CC(C)(Oc1ccc(cc1)c2cccc3ccccc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)(C(=O)O)Oc1ccc(cc1)c2cccc3c2cccc3

IUPAC InChI

InChI=1S/C20H18O3/c1-20(2,19(21)22)23-16-12-10-15(11-13-16)18-9-5-7-14-6-3-4-8-17(14)18/h3-13H,1-2H3,(H,21,22)

IUPAC InChI key

JTWKEZBNKHBDAW-UHFFFAOYSA-N
65W

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-02-02

Last modified at

2016-11-18

Status

Released

Obsoleted

Not Assigned