Chemical Components in the PDB

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61K : Summary

Code

61K

One-letter code

X

Molecule name

(3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-3-[2-(4-sulfamoylphenyl)hydrazinylidene]-2,3-dihydro-1H-indole-5-carboxamide
OpenEye OEToolkits 1.7.2 (3Z)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxidanylidene-3-[(4-sulfamoylphenyl)hydrazinylidene]-1H-indole-5-carboxamide

Formula

C20 H19 N7 O4 S

Formal charge

0

Molecular weight

453.474 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=S(=O)(N)c1ccc(cc1)N/N=C3/c2cc(ccc2NC3=O)C(=O)NCCc4ncnc4
SMILES CACTVS 3.370 N[S](=O)(=O)c1ccc(NN=C2C(=O)Nc3ccc(cc23)C(=O)NCCc4c[nH]cn4)cc1
SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1NN=C2c3cc(ccc3NC2=O)C(=O)NCCc4c[nH]cn4)S(=O)(=O)N
Canonical SMILES CACTVS 3.370 N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc(cc23)C(=O)NCCc4c[nH]cn4)cc1
Canonical SMILES OpenEye OEToolkits 1.7.2 c1cc(ccc1N/N=C\2/c3cc(ccc3NC2=O)C(=O)NCCc4c[nH]cn4)S(=O)(=O)N

IUPAC InChI

InChI=1S/C20H19N7O4S/c21-32(30,31)15-4-2-13(3-5-15)26-27-18-16-9-12(1-6-17(16)25-20(18)29)19(28)23-8-7-14-10-22-11-24-14/h1-6,9-11,26H,7-8H2,(H,22,24)(H,23,28)(H2,21,30,31)(H,25,27,29)

IUPAC InChI key

CQSUILWVYSOEJC-UHFFFAOYSA-N
61K

wwPDB Information

Atom count

51 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-13

Last modified at

2013-05-03

Status

Released

Obsoleted

Not Assigned