Chemical Components in the PDB

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IEQ : Summary

Code

IEQ

One-letter code

X

Molecule name

~{N}-(5-methyl-4-phenoxy-2-propan-2-yl-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(5-methyl-4-phenoxy-2-propan-2-yl-phenyl)-2-oxidanyl-pyrazolo[1,5-a]pyridine-3-carboxamide

Formula

C24 H23 N3 O3

Formal charge

0

Molecular weight

401.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)c1cc(Oc2ccccc2)c(C)cc1NC(=O)c3c(O)nn4ccccc34
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(cc1Oc2ccccc2)C(C)C)NC(=O)c3c4ccccn4nc3O
Canonical SMILES CACTVS 3.385 CC(C)c1cc(Oc2ccccc2)c(C)cc1NC(=O)c3c(O)nn4ccccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(c(cc1Oc2ccccc2)C(C)C)NC(=O)c3c4ccccn4nc3O

IUPAC InChI

InChI=1S/C24H23N3O3/c1-15(2)18-14-21(30-17-9-5-4-6-10-17)16(3)13-19(18)25-23(28)22-20-11-7-8-12-27(20)26-24(22)29/h4-15H,1-3H3,(H,25,28)(H,26,29)

IUPAC InChI key

JABKJLQKEVJGOT-UHFFFAOYSA-N
IEQ

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-03-14

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned