Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

A1AJG : Summary

Code

A1AJG

One-letter code

X

Molecule name

3-chloro-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 3-chloro-N-(1H-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carboxamide
OpenEye OEToolkits 2.0.7 3-chloranyl-~{N}-(1~{H}-pyrazolo[3,4-b]pyridin-5-yl)pyridine-4-carboxamide

Formula

C12 H8 Cl N5 O

Formal charge

0

Molecular weight

273.678 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cnccc1C(=O)Nc1cc2cn[NH]c2nc1
SMILES CACTVS 3.385 Clc1cnccc1C(=O)Nc2cnc3[nH]ncc3c2
SMILES OpenEye OEToolkits 2.0.7 c1cncc(c1C(=O)Nc2cc3cn[nH]c3nc2)Cl
Canonical SMILES CACTVS 3.385 Clc1cnccc1C(=O)Nc2cnc3[nH]ncc3c2
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cncc(c1C(=O)Nc2cc3cn[nH]c3nc2)Cl

IUPAC InChI

InChI=1S/C12H8ClN5O/c13-10-6-14-2-1-9(10)12(19)17-8-3-7-4-16-18-11(7)15-5-8/h1-6H,(H,17,19)(H,15,16,18)

IUPAC InChI key

GKGFXBGHHDPTDL-UHFFFAOYSA-N
A1AJG

wwPDB Information

Atom count

27 (19 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned