Chemical Components in the PDB

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JGI : Summary

Code

JGI

One-letter code

X

Molecule name

4-(azetidine-1-carbonyl)-1-methyl-N-[3-(phenylcarbamoyl)phenyl]-1H-pyrazole-5-carboxamide

Systematic names

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

Formula

C22 H21 N5 O3

Formal charge

0

Molecular weight

403.434 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cnn(C)c1C(=O)Nc1cc(ccc1)C(=O)Nc1ccccc1)N1CCC1
SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4
SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4
Canonical SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)C(=O)Nc4ccccc4

IUPAC InChI

InChI=1S/C22H21N5O3/c1-26-19(18(14-23-26)22(30)27-11-6-12-27)21(29)25-17-10-5-7-15(13-17)20(28)24-16-8-3-2-4-9-16/h2-5,7-10,13-14H,6,11-12H2,1H3,(H,24,28)(H,25,29)

IUPAC InChI key

ORIOARJXMHWHKG-UHFFFAOYSA-N
JGI

wwPDB Information

Atom count

51 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-01

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned