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Summary Geometry Related PDB entries

BX1

Summary

Name:	1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
Formula:	C19 H24 N4 O5
Formal charge:	0
Formula weight:	388.418 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid
OpenEye OEToolkits	1.6.1	1-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]piperidine-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)C3CCN(c2nc(c1cc(OC)c(OC)c(OC)c1)cnc2N)CC3
SMILES_CANONICAL	CACTVS	3.352	COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O
SMILES	CACTVS	3.352	COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	COc1cc(cc(c1OC)OC)c2cnc(c(n2)N3CCC(CC3)C(=O)O)N
SMILES	OpenEye OEToolkits	1.6.1	COc1cc(cc(c1OC)OC)c2cnc(c(n2)N3CCC(CC3)C(=O)O)N
InChI	InChI	1.03	InChI=1S/C19H24N4O5/c1-26-14-8-12(9-15(27-2)16(14)28-3)13-10-21-17(20)18(22-13)23-6-4-11(5-7-23)19(24)25/h8-11H,4-7H2,1-3H3,(H2,20,21)(H,24,25)
InChIKey	InChI	1.03	FFHSQDAETWTILU-UHFFFAOYSA-N

251422

PDB entries from 2026-04-01

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