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Summary Geometry Related PDB entries

A3F

Summary

Name:	3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
Formula:	C20 H20 N2 O4
Formal charge:	0
Formula weight:	352.384 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-[6-amino-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol
OpenEye OEToolkits	1.7.0	3-[6-azanyl-5-(3,4,5-trimethoxyphenyl)pyridin-3-yl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Oc3cccc(c2cnc(N)c(c1cc(OC)c(OC)c(OC)c1)c2)c3
SMILES_CANONICAL	CACTVS	3.370	COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)c3
SMILES	CACTVS	3.370	COc1cc(cc(OC)c1OC)c2cc(cnc2N)c3cccc(O)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O
SMILES	OpenEye OEToolkits	1.7.0	COc1cc(cc(c1OC)OC)c2cc(cnc2N)c3cccc(c3)O
InChI	InChI	1.03	InChI=1S/C20H20N2O4/c1-24-17-9-13(10-18(25-2)19(17)26-3)16-8-14(11-22-20(16)21)12-5-4-6-15(23)7-12/h4-11,23H,1-3H3,(H2,21,22)
InChIKey	InChI	1.03	CJLMANFTWLNAKC-UHFFFAOYSA-N

246704

PDB entries from 2025-12-24

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