Chemical Components in the PDB

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7LX : Summary

Code

7LX

One-letter code

X

Molecule name

(2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid

Synonyms

2-(4-ethoxy-3-methoxyphenyl)-2-(isoquinolin-6-ylamino)acetic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{R})-2-(4-ethoxy-3-methoxy-phenyl)-2-(isoquinolin-6-ylamino)ethanoic acid

Formula

C20 H20 N2 O4

Formal charge

0

Molecular weight

352.384 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1ccc(cc1OC)[CH](Nc2ccc3cnccc3c2)C(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1OC)C(C(=O)O)Nc2ccc3cnccc3c2
Canonical SMILES CACTVS 3.385 CCOc1ccc(cc1OC)[C@@H](Nc2ccc3cnccc3c2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CCOc1ccc(cc1OC)[C@H](C(=O)O)Nc2ccc3cnccc3c2

IUPAC InChI

InChI=1S/C20H20N2O4/c1-3-26-17-7-5-14(11-18(17)25-2)19(20(23)24)22-16-6-4-15-12-21-9-8-13(15)10-16/h4-12,19,22H,3H2,1-2H3,(H,23,24)/t19-/m1/s1

IUPAC InChI key

IHYCOARTGIZNKD-LJQANCHMSA-N
7LX

wwPDB Information

Atom count

46 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-12-13

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned