Chemical Components in the PDB

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27O : Summary

Code

27O

One-letter code

X

Molecule name

(2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid

Synonyms

(R)-Vedaprofen

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid
OpenEye OEToolkits 1.7.6 (2R)-2-(4-cyclohexylnaphthalen-1-yl)propanoic acid

Formula

C19 H22 O2

Formal charge

0

Molecular weight

282.377 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(c2ccc(c1ccccc12)C3CCCCC3)C
SMILES CACTVS 3.385 C[CH](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13
SMILES OpenEye OEToolkits 1.7.6 CC(c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O
Canonical SMILES CACTVS 3.385 C[C@@H](C(O)=O)c1ccc(C2CCCCC2)c3ccccc13
Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H](c1ccc(c2c1cccc2)C3CCCCC3)C(=O)O

IUPAC InChI

InChI=1S/C19H22O2/c1-13(19(20)21)15-11-12-16(14-7-3-2-4-8-14)18-10-6-5-9-17(15)18/h5-6,9-14H,2-4,7-8H2,1H3,(H,20,21)/t13-/m1/s1

IUPAC InChI key

VZUGVMQFWFVFBX-CYBMUJFWSA-N
27O

wwPDB Information

Atom count

43 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-09-05

Last modified at

2013-09-13

Status

Released

Obsoleted

Not Assigned