Chemical Components in the PDB

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AXY : Summary

Code

AXY

One-letter code

X

Molecule name

(2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-3-(biphenyl-4-yl)-2-(biphenyl-4-yloxy)propanoic acid
OpenEye OEToolkits 1.7.6 (2S)-2-(4-phenylphenoxy)-3-(4-phenylphenyl)propanoic acid

Formula

C27 H22 O3

Formal charge

0

Molecular weight

394.462 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(Oc1ccc(cc1)c2ccccc2)Cc4ccc(c3ccccc3)cc4
SMILES CACTVS 3.370 OC(=O)[CH](Cc1ccc(cc1)c2ccccc2)Oc3ccc(cc3)c4ccccc4
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2ccc(cc2)CC(C(=O)O)Oc3ccc(cc3)c4ccccc4
Canonical SMILES CACTVS 3.370 OC(=O)[C@H](Cc1ccc(cc1)c2ccccc2)Oc3ccc(cc3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)c2ccc(cc2)C[C@@H](C(=O)O)Oc3ccc(cc3)c4ccccc4

IUPAC InChI

InChI=1S/C27H22O3/c28-27(29)26(19-20-11-13-23(14-12-20)21-7-3-1-4-8-21)30-25-17-15-24(16-18-25)22-9-5-2-6-10-22/h1-18,26H,19H2,(H,28,29)/t26-/m0/s1

IUPAC InChI key

DGMLYRGMJHVKNC-SANMLTNESA-N
AXY

wwPDB Information

Atom count

52 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-05

Last modified at

2014-03-07

Status

Released

Obsoleted

Not Assigned