Chemical Components in the PDB

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95D : Summary

Code

95D

One-letter code

X

Molecule name

2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(3-{[(5-bromo-1,3-thiazol-2-yl)carbamoyl]sulfamoyl}-1-methyl-1H-indol-7-yl)oxy]acetamide
OpenEye OEToolkits 2.0.6 2-[3-[(5-bromanyl-1,3-thiazol-2-yl)carbamoylsulfamoyl]-1-methyl-indol-7-yl]oxyethanamide

Formula

C15 H14 Br N5 O5 S2

Formal charge

0

Molecular weight

488.336 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c(c1cccc(OCC(N)=O)c1n2C)S(NC(=O)Nc3sc(Br)cn3)(=O)=O
SMILES CACTVS 3.385 Cn1cc(c2cccc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(c2c1c(ccc2)OCC(=O)N)S(=O)(=O)NC(=O)Nc3ncc(s3)Br
Canonical SMILES CACTVS 3.385 Cn1cc(c2cccc(OCC(N)=O)c12)[S](=O)(=O)NC(=O)Nc3sc(Br)cn3
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(c2c1c(ccc2)OCC(=O)N)S(=O)(=O)NC(=O)Nc3ncc(s3)Br

IUPAC InChI

InChI=1S/C15H14BrN5O5S2/c1-21-6-10(8-3-2-4-9(13(8)21)26-7-12(17)22)28(24,25)20-14(23)19-15-18-5-11(16)27-15/h2-6H,7H2,1H3,(H2,17,22)(H2,18,19,20,23)

IUPAC InChI key

VFOPPFUYTVDUEG-UHFFFAOYSA-N
95D

wwPDB Information

Atom count

42 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-04-03

Last modified at

2019-01-11

Status

Released

Obsoleted

Not Assigned