Chemical Components in the PDB

pdbe.org/chem
spacer

Z90 : Summary

Code

Z90

One-letter code

X

Molecule name

4-({(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)benzyl]oxy}phenyl)ethyl]amino}methyl)benzoic acid

Synonyms

4-((4-carboxybutyl)(2-((4-phenethylbenzol)oxy) phenethyl) amino)methyl(benzoic) acid)

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.6.1 4-[[(5-hydroxy-5-oxo-pentyl)-[2-[2-[(4-phenethylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid

Formula

C36 H39 N O5

Formal charge

0

Molecular weight

565.699 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.352 OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CCN(CCCCC(=O)O)Cc4ccc(cc4)C(=O)O
Canonical SMILES CACTVS 3.352 OC(=O)CCCCN(CCc1ccccc1OCc2ccc(CCc3ccccc3)cc2)Cc4ccc(cc4)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)CCc2ccc(cc2)COc3ccccc3CC[N@@](CCCCC(=O)O)Cc4ccc(cc4)C(=O)O

IUPAC InChI

InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)

IUPAC InChI key

WPYWMXNXEZFMAK-UHFFFAOYSA-N
Z90

wwPDB Information

Atom count

81 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-01-23

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned