Chemical Components in the PDB

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GFO : Summary

Code

GFO

One-letter code

X

Molecule name

2-(4-tert-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-(4-~{tert}-butylphenyl)-5-[(quinolin-2-ylamino)methyl]-6~{H}-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

Formula

C25 H24 N6 O

Formal charge

0

Molecular weight

424.498 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)c2nn3C(=O)CC(=Nc3n2)CNc4ccc5ccccc5n4
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)c2nc3n(n2)C(=O)CC(=N3)CNc4ccc5ccccc5n4
Canonical SMILES CACTVS 3.385 CC(C)(C)c1ccc(cc1)c2nn3C(=O)CC(=Nc3n2)CNc4ccc5ccccc5n4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)c1ccc(cc1)c2nc3n(n2)C(=O)CC(=N3)CNc4ccc5ccccc5n4

IUPAC InChI

InChI=1S/C25H24N6O/c1-25(2,3)18-11-8-17(9-12-18)23-29-24-27-19(14-22(32)31(24)30-23)15-26-21-13-10-16-6-4-5-7-20(16)28-21/h4-13H,14-15H2,1-3H3,(H,26,28)

IUPAC InChI key

TZHVTFCKNRQYBM-UHFFFAOYSA-N
GFO

wwPDB Information

Atom count

56 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-26

Last modified at

2021-08-13

Status

Released

Obsoleted

Not Assigned