Chemical Components in the PDB

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25I : Summary

Code

25I

One-letter code

X

Molecule name

Fluzoparib

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[[4-fluoranyl-3-[[2-(trifluoromethyl)-6,8-dihydro-5~{H}-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]carbonyl]phenyl]methyl]-2~{H}-phthalazin-1-one

Formula

C22 H16 F4 N6 O2

Formal charge

0

Molecular weight

472.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCn5c(nc(n5)C(F)(F)F)C4)F
Canonical SMILES CACTVS 3.385 Fc1ccc(CC2=NNC(=O)c3ccccc23)cc1C(=O)N4CCn5nc(nc5C4)C(F)(F)F
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C(=NNC2=O)Cc3ccc(c(c3)C(=O)N4CCn5c(nc(n5)C(F)(F)F)C4)F

IUPAC InChI

InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)

IUPAC InChI key

XJGXCBHXFWBOTN-UHFFFAOYSA-N
25I

wwPDB Information

Atom count

50 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-06

Last modified at

2024-04-26

Status

Released

Obsoleted

Not Assigned