Chemical Components in the PDB

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HTJ : Summary

Code

HTJ

One-letter code

X

Molecule name

6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 6-phenyl-1-(pyridin-4-ylmethyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
OpenEye OEToolkits 1.7.0 6-phenyl-1-(pyridin-4-ylmethyl)pyrazolo[3,4-b]pyridine-4-carboxylic acid

Formula

C19 H14 N4 O2

Formal charge

0

Molecular weight

330.34 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)c1cc(nc2c1cnn2Cc3ccncc3)c4ccccc4
SMILES CACTVS 3.370 OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccccc4
SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)c2cc(c3cnn(c3n2)Cc4ccncc4)C(=O)O
Canonical SMILES CACTVS 3.370 OC(=O)c1cc(nc2n(Cc3ccncc3)ncc12)c4ccccc4
Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(cc1)c2cc(c3cnn(c3n2)Cc4ccncc4)C(=O)O

IUPAC InChI

InChI=1S/C19H14N4O2/c24-19(25)15-10-17(14-4-2-1-3-5-14)22-18-16(15)11-21-23(18)12-13-6-8-20-9-7-13/h1-11H,12H2,(H,24,25)

IUPAC InChI key

KCTGBSZXRNRGOD-UHFFFAOYSA-N
HTJ

wwPDB Information

Atom count

39 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-08-03

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned