Chemical Components in the PDB

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WJL : Summary

Code

WJL

One-letter code

X

Molecule name

6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-cyclopropyl-~{N}-(1~{H}-indazol-5-yl)-1-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxamide

Formula

C20 H20 N6 O

Formal charge

0

Molecular weight

360.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)n1ncc2c1nc(cc2C(=O)Nc3ccc4[nH]ncc4c3)C5CC5
SMILES OpenEye OEToolkits 2.0.7 CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc5c(c4)cn[nH]5
Canonical SMILES CACTVS 3.385 CC(C)n1ncc2c1nc(cc2C(=O)Nc3ccc4[nH]ncc4c3)C5CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)n1c2c(cn1)c(cc(n2)C3CC3)C(=O)Nc4ccc5c(c4)cn[nH]5

IUPAC InChI

InChI=1S/C20H20N6O/c1-11(2)26-19-16(10-22-26)15(8-18(24-19)12-3-4-12)20(27)23-14-5-6-17-13(7-14)9-21-25-17/h5-12H,3-4H2,1-2H3,(H,21,25)(H,23,27)

IUPAC InChI key

PXRSIUNAVCSATM-UHFFFAOYSA-N
WJL

wwPDB Information

Atom count

47 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-05-16

Last modified at

2023-08-25

Status

Released

Obsoleted

Not Assigned