Chemical Components in the PDB

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466 : Summary

Code

466

One-letter code

X

Molecule name

N-[6-(3-ethoxyphenyl)-1H-indazol-3-yl]benzamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-[6-(3-ethoxyphenyl)-1~{H}-indazol-3-yl]benzamide

Formula

C22 H19 N3 O2

Formal charge

0

Molecular weight

357.405 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCOc1cccc(c1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2
SMILES OpenEye OEToolkits 2.0.7 CCOc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)c4ccccc4
Canonical SMILES CACTVS 3.385 CCOc1cccc(c1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOc1cccc(c1)c2ccc3c(c2)[nH]nc3NC(=O)c4ccccc4

IUPAC InChI

InChI=1S/C22H19N3O2/c1-2-27-18-10-6-9-16(13-18)17-11-12-19-20(14-17)24-25-21(19)23-22(26)15-7-4-3-5-8-15/h3-14H,2H2,1H3,(H2,23,24,25,26)

IUPAC InChI key

QKJLYUUEYRTLCL-UHFFFAOYSA-N
466

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-06-28

Last modified at

2021-11-26

Status

Released

Obsoleted

Not Assigned