Chemical Components in the PDB

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HR3 : Summary

Code

HR3

One-letter code

X

Molecule name

5-((4-methoxybenzyl)amino)pyridine-2,4-dicarboxylic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[(4-methoxyphenyl)methylamino]pyridine-2,4-dicarboxylic acid

Formula

C15 H14 N2 O5

Formal charge

0

Molecular weight

302.282 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(CNc2cnc(cc2C(O)=O)C(O)=O)cc1
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)CNc2cnc(cc2C(=O)O)C(=O)O
Canonical SMILES CACTVS 3.385 COc1ccc(CNc2cnc(cc2C(O)=O)C(O)=O)cc1
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)CNc2cnc(cc2C(=O)O)C(=O)O

IUPAC InChI

InChI=1S/C15H14N2O5/c1-22-10-4-2-9(3-5-10)7-16-13-8-17-12(15(20)21)6-11(13)14(18)19/h2-6,8,16H,7H2,1H3,(H,18,19)(H,20,21)

IUPAC InChI key

FRXQENHLNWKEGR-UHFFFAOYSA-N
HR3

wwPDB Information

Atom count

36 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-01-29

Last modified at

2022-01-28

Status

Released

Obsoleted

Not Assigned