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

4VQ

Summary

Name:	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methylbenzoic acid
Formula:	C21 H21 N3 O5
Formal charge:	0
Formula weight:	395.409 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-methylbenzoic acid
OpenEye OEToolkits	1.6.1	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc(cc1C)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
SMILES_CANONICAL	CACTVS	3.352	COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(c(C)c3)C(O)=O
SMILES	CACTVS	3.352	COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(c(C)c3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	Cc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
SMILES	OpenEye OEToolkits	1.6.1	Cc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
InChI	InChI	1.03	InChI=1S/C21H21N3O5/c1-11-7-12(5-6-14(11)21(25)26)18-20(22)23-10-15(24-18)13-8-16(27-2)19(29-4)17(9-13)28-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)
InChIKey	InChI	1.03	AOAAZBKGFGSOFM-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

PDB statistics

PDBj update info

Contact PDBj

numon