Chemical Components in the PDB

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IJQ : Summary

Code

IJQ

One-letter code

X

Molecule name

4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.7 4-(azetidin-1-ylcarbonyl)-2-methyl-~{N}-[2-(5-phenyl-2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]pyrazole-3-carboxamide

Formula

C24 H24 N8 O2

Formal charge

0

Molecular weight

456.5 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC1)c1cnn(C)c1C(=O)NCCc1nc(nn1c1ncccc1)c1ccccc1
SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5
Canonical SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)NCCc3nc(nn3c4ccccn4)c5ccccc5

IUPAC InChI

InChI=1S/C24H24N8O2/c1-30-21(18(16-27-30)24(34)31-14-7-15-31)23(33)26-13-11-20-28-22(17-8-3-2-4-9-17)29-32(20)19-10-5-6-12-25-19/h2-6,8-10,12,16H,7,11,13-15H2,1H3,(H,26,33)

IUPAC InChI key

JWHPFPPHIBLION-UHFFFAOYSA-N
IJQ

wwPDB Information

Atom count

58 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-01-26

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned