Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

ILS : Summary

Code

ILS

One-letter code

X

Molecule name

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide

Systematic names

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

Formula

C19 H22 N6 O2

Formal charge

0

Molecular weight

366.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(c1cnn(C)c1C(=O)NCCc1nc2ccccc2n1C)N1CCC1
SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc4ccccc4n3C
SMILES OpenEye OEToolkits 2.0.7 Cn1c2ccccc2nc1CCNC(=O)c3c(cnn3C)C(=O)N4CCC4
Canonical SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)NCCc3nc4ccccc4n3C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c2ccccc2nc1CCNC(=O)c3c(cnn3C)C(=O)N4CCC4

IUPAC InChI

InChI=1S/C19H22N6O2/c1-23-15-7-4-3-6-14(15)22-16(23)8-9-20-18(26)17-13(12-21-24(17)2)19(27)25-10-5-11-25/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,20,26)

IUPAC InChI key

RDRUHVXSVRSDJK-UHFFFAOYSA-N
ILS

wwPDB Information

Atom count

49 (27 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