Chemical Components in the PDB

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5B3 : Summary

Code

5B3

One-letter code

X

Molecule name

4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide

Systematic names

ProgramVersionName
ACDLabs 10.04 4-(3-amino-1H-indazol-5-yl)-N-tert-butylbenzenesulfonamide
OpenEye OEToolkits 1.5.0 4-(3-amino-1H-indazol-5-yl)-N-tert-butyl-benzenesulfonamide

Formula

C17 H20 N4 O2 S

Formal charge

0

Molecular weight

344.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(NC(C)(C)C)c3ccc(c1cc2c(cc1)nnc2N)cc3
SMILES CACTVS 3.341 CC(C)(C)N[S](=O)(=O)c1ccc(cc1)c2ccc3[nH]nc(N)c3c2
SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2ccc3c(c2)c(n[nH]3)N
Canonical SMILES CACTVS 3.341 CC(C)(C)N[S](=O)(=O)c1ccc(cc1)c2ccc3[nH]nc(N)c3c2
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)(C)NS(=O)(=O)c1ccc(cc1)c2ccc3c(c2)c(n[nH]3)N

IUPAC InChI

InChI=1S/C17H20N4O2S/c1-17(2,3)21-24(22,23)13-7-4-11(5-8-13)12-6-9-15-14(10-12)16(18)20-19-15/h4-10,21H,1-3H3,(H3,18,19,20)

IUPAC InChI key

KFJCXIOVAGJCKB-UHFFFAOYSA-N
5B3

wwPDB Information

Atom count

44 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-08-19

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned