Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

89L : Summary

Code

89L

One-letter code

X

Molecule name

(E)-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (~{E})-6-[2-[[[4-(furan-2-yl)phenyl]carbonyl-methyl-amino]methyl]phenoxy]-4-methyl-hex-4-enoic acid

Formula

C26 H27 N O5

Formal charge

0

Molecular weight

433.496 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(Cc1ccccc1OCC=C(C)CCC(O)=O)C(=O)c2ccc(cc2)c3occc3
SMILES OpenEye OEToolkits 2.0.6 CC(=CCOc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccco3)CCC(=O)O
Canonical SMILES CACTVS 3.385 CN(Cc1ccccc1OC\C=C(C)\CCC(O)=O)C(=O)c2ccc(cc2)c3occc3
Canonical SMILES OpenEye OEToolkits 2.0.6 C/C(=C\COc1ccccc1CN(C)C(=O)c2ccc(cc2)c3ccco3)/CCC(=O)O

IUPAC InChI

InChI=1S/C26H27NO5/c1-19(9-14-25(28)29)15-17-32-24-7-4-3-6-22(24)18-27(2)26(30)21-12-10-20(11-13-21)23-8-5-16-31-23/h3-8,10-13,15-16H,9,14,17-18H2,1-2H3,(H,28,29)/b19-15+

IUPAC InChI key

WZFMWAHUFRLQRH-XDJHFCHBSA-N
89L

wwPDB Information

Atom count

59 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-22

Last modified at

2018-05-18

Status

Released

Obsoleted

Not Assigned