Chemical Components in the PDB

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T4O : Summary

Code

T4O

One-letter code

X

Molecule name

4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide

Formula

C23 H21 Cl N4 O4 S

Formal charge

0

Molecular weight

484.955 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3ccccn3)c2)c4cc[nH]c4c1C
SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)Oc4ccccn4)Cl)C(=O)NS(=O)(=O)N(C)C
Canonical SMILES CACTVS 3.385 CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc3ccccn3)c2)c4cc[nH]c4c1C
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)Oc4ccccn4)Cl)C(=O)NS(=O)(=O)N(C)C

IUPAC InChI

InChI=1S/C23H21ClN4O4S/c1-14-17(23(29)27-33(30,31)28(2)3)13-18(16-9-11-26-22(14)16)15-7-8-19(24)20(12-15)32-21-6-4-5-10-25-21/h4-13,26H,1-3H3,(H,27,29)

IUPAC InChI key

ABQBTGKORANNEM-UHFFFAOYSA-N
T4O

wwPDB Information

Atom count

54 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-12-20

Last modified at

2024-01-05

Status

Released

Obsoleted

Not Assigned