Chemical Components in the PDB

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7TY : Summary

Code

7TY

One-letter code

X

Molecule name

6-[2-({cyclopentyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[2-({cyclopentyl[4-(furan-3-yl)benzene-1-carbonyl]amino}methyl)phenoxy]hexanoic acid
OpenEye OEToolkits 2.0.6 6-[2-[[cyclopentyl-[4-(furan-3-yl)phenyl]carbonyl-amino]methyl]phenoxy]hexanoic acid

Formula

C29 H33 N O5

Formal charge

0

Molecular weight

475.576 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(c(ccc1)OCCCCCC(O)=O)CN(C2CCCC2)C(c4ccc(c3cocc3)cc4)=O
SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4cocc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCCCOc1ccccc1CN(C2CCCC2)C(=O)c3ccc(cc3)c4cocc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)CN(C2CCCC2)C(=O)c3ccc(cc3)c4ccoc4)OCCCCCC(=O)O

IUPAC InChI

InChI=1S/C29H33NO5/c31-28(32)12-2-1-7-18-35-27-11-6-3-8-24(27)20-30(26-9-4-5-10-26)29(33)23-15-13-22(14-16-23)25-17-19-34-21-25/h3,6,8,11,13-17,19,21,26H,1-2,4-5,7,9-10,12,18,20H2,(H,31,32)

IUPAC InChI key

NAVKABWFOLEGSI-UHFFFAOYSA-N
7TY

wwPDB Information

Atom count

68 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-06

Last modified at

2017-03-17

Status

Released

Obsoleted

Not Assigned