Chemical Components in the PDB

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AXU : Summary

Code

AXU

One-letter code

X

Molecule name

4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-2-phenyl-6~{H}-pyrazolo[3,4-d]pyridazin-7-one

Formula

C21 H17 N5 O2

Formal charge

0

Molecular weight

371.392 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C
Canonical SMILES CACTVS 3.385 Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccccc5)C(=O)NN=C4N)C

IUPAC InChI

InChI=1S/C21H17N5O2/c1-11-8-9-15-14(10-11)12(2)19(28-15)18-16-17(21(27)24-23-20(16)22)25-26(18)13-6-4-3-5-7-13/h3-10H,1-2H3,(H2,22,23)(H,24,27)

IUPAC InChI key

PTWNXRVSEAJTJH-UHFFFAOYSA-N
AXU

wwPDB Information

Atom count

45 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-05

Last modified at

2019-10-18

Status

Released

Obsoleted

Not Assigned