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YPA : Summary

Code

YPA

One-letter code

X

Molecule name

(S)-3-(4-(2-CARBAZOL-9-YL-ETHOXY)-PHENYL)-2-ETHOXY-PROPIONIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-3-{4-[2-(9H-carbazol-9-yl)ethoxy]phenyl}-2-ethoxypropanoic acid
OpenEye OEToolkits 1.5.0 (2S)-3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-ethoxy-propanoic acid

Formula

C25 H25 N O4

Formal charge

0

Molecular weight

403.47 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(OCC)Cc4ccc(OCCn3c1ccccc1c2c3cccc2)cc4
SMILES CACTVS 3.341 CCO[CH](Cc1ccc(OCCn2c3ccccc3c4ccccc24)cc1)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CCOC(Cc1ccc(cc1)OCCn2c3ccccc3c4c2cccc4)C(=O)O
Canonical SMILES CACTVS 3.341 CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c4ccccc24)cc1)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCO[C@@H](Cc1ccc(cc1)OCCn2c3ccccc3c4c2cccc4)C(=O)O

IUPAC InChI

InChI=1S/C25H25NO4/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-22-9-5-3-7-20(22)21-8-4-6-10-23(21)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1

IUPAC InChI key

WUZIMDSVRIBNNI-DEOSSOPVSA-N
YPA

wwPDB Information

Atom count

55 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2001-12-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned