Chemical Components in the PDB

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1O5 : Summary

Code

1O5

One-letter code

X

Molecule name

5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 5-[5-ethoxy-6-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-3-yl]-2-methylbenzenesulfonamide
OpenEye OEToolkits 1.7.6 5-[5-ethoxy-6-(1-methylpyrazol-4-yl)-1H-indazol-3-yl]-2-methyl-benzenesulfonamide

Formula

C20 H21 N5 O3 S

Formal charge

0

Molecular weight

411.477 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c4c(ccc(c2nnc1cc(c(OCC)cc12)c3cn(nc3)C)c4)C
SMILES CACTVS 3.370 CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)=O)cc1c4cnn(C)c4
SMILES OpenEye OEToolkits 1.7.6 CCOc1cc2c(cc1c3cnn(c3)C)[nH]nc2c4ccc(c(c4)S(=O)(=O)N)C
Canonical SMILES CACTVS 3.370 CCOc1cc2c([nH]nc2c3ccc(C)c(c3)[S](N)(=O)=O)cc1c4cnn(C)c4
Canonical SMILES OpenEye OEToolkits 1.7.6 CCOc1cc2c(cc1c3cnn(c3)C)[nH]nc2c4ccc(c(c4)S(=O)(=O)N)C

IUPAC InChI

InChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)

IUPAC InChI key

CITPEYUXGCJVRV-UHFFFAOYSA-N
1O5

wwPDB Information

Atom count

50 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-11-21

Last modified at

2013-06-21

Status

Released

Obsoleted

Not Assigned