Chemical Components in the PDB

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87B : Summary

Code

87B

One-letter code

X

Molecule name

N-(2-cyclobutyl-1H-1,3-benzodiazol-5-yl)benzenesulfonamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 ~{N}-(2-cyclobutyl-1~{H}-benzimidazol-5-yl)benzenesulfonamide

Formula

C17 H17 N3 O2 S

Formal charge

0

Molecular weight

327.401 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 O=[S](=O)(Nc1ccc2[nH]c(nc2c1)C3CCC3)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)nc([nH]3)C4CCC4
Canonical SMILES CACTVS 3.385 O=[S](=O)(Nc1ccc2[nH]c(nc2c1)C3CCC3)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)S(=O)(=O)Nc2ccc3c(c2)nc([nH]3)C4CCC4

IUPAC InChI

InChI=1S/C17H17N3O2S/c21-23(22,14-7-2-1-3-8-14)20-13-9-10-15-16(11-13)19-17(18-15)12-5-4-6-12/h1-3,7-12,20H,4-6H2,(H,18,19)

IUPAC InChI key

JZOKLZGVRONABT-UHFFFAOYSA-N
87B

wwPDB Information

Atom count

40 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-05

Last modified at

2023-06-09

Status

Released

Obsoleted

Not Assigned