Chemical Components in the PDB

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T2E : Summary

Code

T2E

One-letter code

X

Molecule name

5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid

Formula

C13 H13 N3 O2

Formal charge

0

Molecular weight

243.261 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Nc1ccc(NCc2cccnc2)c(c1)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)CNc2ccc(cc2C(=O)O)N
Canonical SMILES CACTVS 3.385 Nc1ccc(NCc2cccnc2)c(c1)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(cnc1)CNc2ccc(cc2C(=O)O)N

IUPAC InChI

InChI=1S/C13H13N3O2/c14-10-3-4-12(11(6-10)13(17)18)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)

IUPAC InChI key

QEGXPJYAQLFLGN-UHFFFAOYSA-N
T2E

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-12-13

Last modified at

2022-01-07

Status

Released

Obsoleted

Not Assigned