Chemical Components in the PDB

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IQJ : Summary

Code

IQJ

One-letter code

X

Molecule name

N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidine-1-carbonyl)-1-methyl-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-(2-acetamido-1,3-benzothiazol-5-yl)-4-(azetidin-1-ylcarbonyl)-2-methyl-pyrazole-3-carboxamide

Formula

C18 H18 N6 O3 S

Formal charge

0

Molecular weight

398.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cc2nc(NC(C)=O)sc2cc1
SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(NC(C)=O)nc4c3
SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1nc2cc(ccc2s1)NC(=O)c3c(cnn3C)C(=O)N4CCC4
Canonical SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3ccc4sc(NC(C)=O)nc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)Nc1nc2cc(ccc2s1)NC(=O)c3c(cnn3C)C(=O)N4CCC4

IUPAC InChI

InChI=1S/C18H18N6O3S/c1-10(25)20-18-22-13-8-11(4-5-14(13)28-18)21-16(26)15-12(9-19-23(15)2)17(27)24-6-3-7-24/h4-5,8-9H,3,6-7H2,1-2H3,(H,21,26)(H,20,22,25)

IUPAC InChI key

UCYBJNHBSXSKDB-UHFFFAOYSA-N
IQJ

wwPDB Information

Atom count

46 (28 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