Chemical Components in the PDB

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KC9 : Summary

Code

KC9

One-letter code

X

Molecule name

4-(azetidine-1-carbonyl)-N-[3-(1,3-benzoxazol-2-yl)phenyl]-1-methyl-1H-pyrazole-5-carboxamide

Systematic names

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

Formula

C22 H19 N5 O3

Formal charge

0

Molecular weight

401.418 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(N1CCC1)c1cnn(C)c1C(=O)Nc1cccc(c1)c1nc2ccccc2o1
SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)c4oc5ccccc5n4
SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)c4nc5ccccc5o4
Canonical SMILES CACTVS 3.385 Cn1ncc(C(=O)N2CCC2)c1C(=O)Nc3cccc(c3)c4oc5ccccc5n4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cn1c(c(cn1)C(=O)N2CCC2)C(=O)Nc3cccc(c3)c4nc5ccccc5o4

IUPAC InChI

InChI=1S/C22H19N5O3/c1-26-19(16(13-23-26)22(29)27-10-5-11-27)20(28)24-15-7-4-6-14(12-15)21-25-17-8-2-3-9-18(17)30-21/h2-4,6-9,12-13H,5,10-11H2,1H3,(H,24,28)

IUPAC InChI key

CZDAVTCJJVIGRW-UHFFFAOYSA-N
KC9

wwPDB Information

Atom count

49 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-03

Last modified at

2022-10-07

Status

Released

Obsoleted

Not Assigned