Chemical Components in the PDB

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K9O : Summary

Code

K9O

One-letter code

X

Molecule name

4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 4-chloro-1-(2-methylpropyl)-N-(2-phenyl-1H-benzimidazol-6-yl)-1H-pyrazole-5-carboxamide
OpenEye OEToolkits 2.0.7 4-chloranyl-2-(2-methylpropyl)-~{N}-(2-phenyl-3~{H}-benzimidazol-5-yl)pyrazole-3-carboxamide

Formula

C21 H20 Cl N5 O

Formal charge

0

Molecular weight

393.869 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc1cnn(CC(C)C)c1C(=O)Nc1ccc2nc([NH]c2c1)c1ccccc1
SMILES CACTVS 3.385 CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4
Canonical SMILES CACTVS 3.385 CC(C)Cn1ncc(Cl)c1C(=O)Nc2ccc3nc([nH]c3c2)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)Cn1c(c(cn1)Cl)C(=O)Nc2ccc3c(c2)[nH]c(n3)c4ccccc4

IUPAC InChI

InChI=1S/C21H20ClN5O/c1-13(2)12-27-19(16(22)11-23-27)21(28)24-15-8-9-17-18(10-15)26-20(25-17)14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,24,28)(H,25,26)

IUPAC InChI key

WUTXTLLQXHZSAP-UHFFFAOYSA-N
K9O

wwPDB Information

Atom count

48 (28 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