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Summary Geometry Related PDB entries

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Summary

Name:	4-[2-AMINO-5-(3,4,5-TRIMETHOXYPHENYL)PYRIDIN-3-YL]BENZOIC ACID
Formula:	C21 H20 N2 O5
Formal charge:	0
Formula weight:	380.394 Da
Component type:	non-polymer

Chemical Identifiers

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)c1ccc(cc1)c2cc(cnc2N)c3cc(OC)c(OC)c(OC)c3
SMILES_CANONICAL	CACTVS	3.352	COc1cc(cc(OC)c1OC)c2cnc(N)c(c2)c3ccc(cc3)C(O)=O
SMILES	CACTVS	3.352	COc1cc(cc(OC)c1OC)c2cnc(N)c(c2)c3ccc(cc3)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.6.1	COc1cc(cc(c1OC)OC)c2cc(c(nc2)N)c3ccc(cc3)C(=O)O
SMILES	OpenEye OEToolkits	1.6.1	COc1cc(cc(c1OC)OC)c2cc(c(nc2)N)c3ccc(cc3)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H20N2O5/c1-26-17-9-14(10-18(27-2)19(17)28-3)15-8-16(20(22)23-11-15)12-4-6-13(7-5-12)21(24)25/h4-11H,1-3H3,(H2,22,23)(H,24,25)
InChIKey	InChI	1.03	MWVUNZGIJWXHFJ-UHFFFAOYSA-N

248335

PDB entries from 2026-01-28

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