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Summary Geometry Related PDB entries

5R1

Summary

Name:	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxybenzoic acid
Formula:	C21 H21 N3 O6
Formal charge:	0
Formula weight:	411.408 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-methoxybenzoic acid
OpenEye OEToolkits	1.6.1	4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]-2-methoxy-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc(cc1OC)c2nc(cnc2N)c3cc(OC)c(OC)c(OC)c3
SMILES_CANONICAL	CACTVS	3.352	COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(C(O)=O)c(OC)c3
SMILES	CACTVS	3.352	COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(C(O)=O)c(OC)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	COc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
SMILES	OpenEye OEToolkits	1.6.1	COc1cc(ccc1C(=O)O)c2c(ncc(n2)c3cc(c(c(c3)OC)OC)OC)N
InChI	InChI	1.03	InChI=1S/C21H21N3O6/c1-27-15-7-11(5-6-13(15)21(25)26)18-20(22)23-10-14(24-18)12-8-16(28-2)19(30-4)17(9-12)29-3/h5-10H,1-4H3,(H2,22,23)(H,25,26)
InChIKey	InChI	1.03	QYMUPWSODGEMOO-UHFFFAOYSA-N

248942

PDB entries from 2026-02-11

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