Chemical Components in the PDB

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9LU : Summary

Code

9LU

One-letter code

X

Molecule name

6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid
OpenEye OEToolkits 2.0.6 6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-imidazol-1-yl]methyl]phenoxy]hexanoic acid

Formula

C27 H28 N2 O4

Formal charge

0

Molecular weight

444.522 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(CCCOc4ccccc4Cn3c(cnc3c2ccc(c1ccco1)cc2)C)CC(=O)O
SMILES CACTVS 3.385 Cc1cnc(n1Cc2ccccc2OCCCCCC(O)=O)c3ccc(cc3)c4occc4
SMILES OpenEye OEToolkits 2.0.6 Cc1cnc(n1Cc2ccccc2OCCCCCC(=O)O)c3ccc(cc3)c4ccco4
Canonical SMILES CACTVS 3.385 Cc1cnc(n1Cc2ccccc2OCCCCCC(O)=O)c3ccc(cc3)c4occc4
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cnc(n1Cc2ccccc2OCCCCCC(=O)O)c3ccc(cc3)c4ccco4

IUPAC InChI

InChI=1S/C27H28N2O4/c1-20-18-28-27(22-14-12-21(13-15-22)24-10-7-17-33-24)29(20)19-23-8-4-5-9-25(23)32-16-6-2-3-11-26(30)31/h4-5,7-10,12-15,17-18H,2-3,6,11,16,19H2,1H3,(H,30,31)

IUPAC InChI key

PZVNGYWXLMIOJJ-UHFFFAOYSA-N
9LU

wwPDB Information

Atom count

61 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-05-29

Last modified at

2019-03-29

Status

Released

Obsoleted

Not Assigned