Chemical Components in the PDB

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AX0 : Summary

Code

AX0

One-letter code

X

Molecule name

N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-{4-[4-amino-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxo-6,7-dihydro-2H-pyrazolo[3,4-d]pyridazin-2-yl]phenyl}prop-2-enamide
OpenEye OEToolkits 2.0.6 ~{N}-[4-[4-azanyl-3-(3,5-dimethyl-1-benzofuran-2-yl)-7-oxidanylidene-6~{H}-pyrazolo[3,4-d]pyridazin-2-yl]phenyl]prop-2-enamide

Formula

C24 H20 N6 O3

Formal charge

0

Molecular weight

440.454 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C4(=O)NN=C(c5c(c2oc1ccc(cc1c2C)C)n(c3ccc(cc3)NC(/C=C)=O)nc45)N
SMILES CACTVS 3.385 Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(NC(=O)C=C)cc5
SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)NC(=O)C=C)C(=O)NN=C4N)C
Canonical SMILES CACTVS 3.385 Cc1ccc2oc(c(C)c2c1)c3n(nc4C(=O)NN=C(N)c34)c5ccc(NC(=O)C=C)cc5
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)c(c(o2)c3c4c(nn3c5ccc(cc5)NC(=O)C=C)C(=O)NN=C4N)C

IUPAC InChI

InChI=1S/C24H20N6O3/c1-4-18(31)26-14-6-8-15(9-7-14)30-21(19-20(29-30)24(32)28-27-23(19)25)22-13(3)16-11-12(2)5-10-17(16)33-22/h4-11H,1H2,2-3H3,(H2,25,27)(H,26,31)(H,28,32)

IUPAC InChI key

HKMTYQNMRIBAHX-UHFFFAOYSA-N
AX0

wwPDB Information

Atom count

53 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-04

Last modified at

2019-11-01

Status

Released

Obsoleted

Not Assigned