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97F : Summary

Code

97F

One-letter code

X

Molecule name

(2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2~{R})-2-[[3-methyl-6-(2-phenoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-8-yl]amino]propanamide

Formula

C21 H20 N6 O2

Formal charge

0

Molecular weight

388.423 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 C[CH](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O
SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1nc(cc2NC(C)C(=O)N)c3ccccc3Oc4ccccc4
Canonical SMILES CACTVS 3.385 C[C@@H](Nc1cc(nn2c(C)nnc12)c3ccccc3Oc4ccccc4)C(N)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1nnc2n1nc(cc2N[C@H](C)C(=O)N)c3ccccc3Oc4ccccc4

IUPAC InChI

InChI=1S/C21H20N6O2/c1-13(20(22)28)23-18-12-17(26-27-14(2)24-25-21(18)27)16-10-6-7-11-19(16)29-15-8-4-3-5-9-15/h3-13,23H,1-2H3,(H2,22,28)/t13-/m1/s1

IUPAC InChI key

KJEVFPWGGUKRKQ-CYBMUJFWSA-N
97F

wwPDB Information

Atom count

49 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-10

Last modified at

2023-03-17

Status

Released

Obsoleted

Not Assigned