Chemical Components in the PDB

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X59 : Summary

Code

X59

One-letter code

X

Molecule name

4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid

Formula

C21 H21 N3 O4

Formal charge

0

Molecular weight

379.409 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3ccc(cc3)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)Oc1ccc(c(c1)Nc2cncc(n2)c3ccc(cc3)C(=O)O)OC
Canonical SMILES CACTVS 3.385 COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3ccc(cc3)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)Oc1ccc(c(c1)Nc2cncc(n2)c3ccc(cc3)C(=O)O)OC

IUPAC InChI

InChI=1S/C21H21N3O4/c1-13(2)28-16-8-9-19(27-3)17(10-16)23-20-12-22-11-18(24-20)14-4-6-15(7-5-14)21(25)26/h4-13H,1-3H3,(H,23,24)(H,25,26)

IUPAC InChI key

YITHRAGTKVMJPO-UHFFFAOYSA-N
X59

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-10-23

Last modified at

2024-01-12

Status

Released

Obsoleted

Not Assigned