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Summary Geometry Related PDB entries

T3M

Summary

Name:	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid
Formula:	C20 H19 N3 O5
Formal charge:	0
Formula weight:	381.382 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc(cc1)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
SMILES_CANONICAL	CACTVS	3.352	COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(cc3)C(O)=O
SMILES	CACTVS	3.352	COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(cc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	COc1cc(cc(c1OC)OC)c2cnc(c(n2)c3ccc(cc3)C(=O)O)N
SMILES	OpenEye OEToolkits	1.6.1	COc1cc(cc(c1OC)OC)c2cnc(c(n2)c3ccc(cc3)C(=O)O)N
InChI	InChI	1.03	InChI=1S/C20H19N3O5/c1-26-15-8-13(9-16(27-2)18(15)28-3)14-10-22-19(21)17(23-14)11-4-6-12(7-5-11)20(24)25/h4-10H,1-3H3,(H2,21,22)(H,24,25)
InChIKey	InChI	1.03	JOVBKEMPKRSFDQ-UHFFFAOYSA-N

248636

PDB entries from 2026-02-04

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