English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

OL2

Summary

Name:	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-ethoxybenzoic acid
Formula:	C22 H23 N3 O6
Formal charge:	0
Formula weight:	425.435 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-ethoxybenzoic acid
OpenEye OEToolkits	1.6.1	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-ethoxy-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc(cc1OCC)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
SMILES_CANONICAL	CACTVS	3.352	CCOc1cc(ccc1C(O)=O)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
SMILES	CACTVS	3.352	CCOc1cc(ccc1C(O)=O)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	CCOc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
SMILES	OpenEye OEToolkits	1.6.1	CCOc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
InChI	InChI	1.03	InChI=1S/C22H23N3O6/c1-5-31-16-8-12(6-7-14(16)22(26)27)19-21(23)24-11-15(25-19)13-9-17(28-2)20(30-4)18(10-13)29-3/h6-11H,5H2,1-4H3,(H2,23,24)(H,26,27)
InChIKey	InChI	1.03	MVWFAKKKMGICFP-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

PDB statistics

PDBj update info

Contact PDBj

numon