Chemical Components in the PDB

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B4K : Summary

Code

B4K

One-letter code

X

Molecule name

~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{N}-[6-[3,4-bis(oxidanyl)phenyl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]ethanamide

Formula

C14 H12 N4 O3

Formal charge

0

Molecular weight

284.27 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3
SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1c2ccc(nc2[nH]n1)c3ccc(c(c3)O)O
Canonical SMILES CACTVS 3.385 CC(=O)Nc1n[nH]c2nc(ccc12)c3ccc(O)c(O)c3
Canonical SMILES OpenEye OEToolkits 2.0.6 CC(=O)Nc1c2ccc(nc2[nH]n1)c3ccc(c(c3)O)O

IUPAC InChI

InChI=1S/C14H12N4O3/c1-7(19)15-13-9-3-4-10(16-14(9)18-17-13)8-2-5-11(20)12(21)6-8/h2-6,20-21H,1H3,(H2,15,16,17,18,19)

IUPAC InChI key

ZIVJGKMCTSKCAR-UHFFFAOYSA-N
B4K

wwPDB Information

Atom count

33 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-08

Last modified at

2017-10-27

Status

Released

Obsoleted

Not Assigned