Chemical Components in the PDB

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U8E : Summary

Code

U8E

One-letter code

X

Molecule name

4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one

Formula

C23 H19 F2 N3 O3

Formal charge

0

Molecular weight

423.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O)c5ccc(OC(F)F)cc5
SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C2=Cc3c(c([nH]n3)C4CC4)N(C2=O)c5ccc(cc5)OC(F)F
Canonical SMILES CACTVS 3.385 COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O)c5ccc(OC(F)F)cc5
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccc(cc1)C2=Cc3c(c([nH]n3)C4CC4)N(C2=O)c5ccc(cc5)OC(F)F

IUPAC InChI

InChI=1S/C23H19F2N3O3/c1-30-16-8-4-13(5-9-16)18-12-19-21(20(27-26-19)14-2-3-14)28(22(18)29)15-6-10-17(11-7-15)31-23(24)25/h4-12,14,23H,2-3H2,1H3,(H,26,27)

IUPAC InChI key

JTWWXAUUAZCEKL-UHFFFAOYSA-N
U8E

wwPDB Information

Atom count

50 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-08-30

Last modified at

2024-03-15

Status

Released

Obsoleted

Not Assigned