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AZ2 : Summary

Code

AZ2

One-letter code

X

Molecule name

(2S)-2-ETHOXY-3-[4-(2-{4-[(METHYLSULFONYL)OXY]PHENYL}ETHOXY)PHENYL]PROPANOIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-ethoxy-3-[4-(2-{4-[(methylsulfonyl)oxy]phenyl}ethoxy)phenyl]propanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]propanoic acid

Formula

C20 H24 O7 S

Formal charge

0

Molecular weight

408.465 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(Oc1ccc(cc1)CCOc2ccc(cc2)CC(OCC)C(=O)O)C
SMILES CACTVS 3.341 CCO[CH](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCOC(Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O
Canonical SMILES CACTVS 3.341 CCO[C@@H](Cc1ccc(OCCc2ccc(O[S](C)(=O)=O)cc2)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCO[C@@H](Cc1ccc(cc1)OCCc2ccc(cc2)OS(=O)(=O)C)C(=O)O

IUPAC InChI

InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16)26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22)/t19-/m0/s1

IUPAC InChI key

CXGTZJYQWSUFET-IBGZPJMESA-N
AZ2

wwPDB Information

Atom count

52 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-03-30

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned