Chemical Components in the PDB

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OIJ : Summary

Code

OIJ

One-letter code

X

Molecule name

5-[2-(4-fluorophenyl)-7-(4-oxidanylpiperidin-1-yl)pyrazolo[1,5-c]pyrimidin-3-yl]-1,3-dihydroindol-2-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 5-[2-(4-fluorophenyl)-7-(4-oxidanylpiperidin-1-yl)pyrazolo[1,5-c]pyrimidin-3-yl]-1,3-dihydroindol-2-one

Formula

C25 H22 F N5 O2

Formal charge

0

Molecular weight

443.473 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC1CCN(CC1)c2nccc3n2nc(c4ccc(F)cc4)c3c5ccc6NC(=O)Cc6c5
SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2c(c3ccnc(n3n2)N4CCC(CC4)O)c5ccc6c(c5)CC(=O)N6)F
Canonical SMILES CACTVS 3.385 OC1CCN(CC1)c2nccc3n2nc(c4ccc(F)cc4)c3c5ccc6NC(=O)Cc6c5
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1c2c(c3ccnc(n3n2)N4CCC(CC4)O)c5ccc6c(c5)CC(=O)N6)F

IUPAC InChI

InChI=1S/C25H22FN5O2/c26-18-4-1-15(2-5-18)24-23(16-3-6-20-17(13-16)14-22(33)28-20)21-7-10-27-25(31(21)29-24)30-11-8-19(32)9-12-30/h1-7,10,13,19,32H,8-9,11-12,14H2,(H,28,33)

IUPAC InChI key

UWIJVELUZWBFEU-UHFFFAOYSA-N
OIJ

wwPDB Information

Atom count

55 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-08

Last modified at

2023-05-15

Status

Released

Obsoleted

Not Assigned