Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : N71    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H15N3O4S/c1-10-9-12(16-20-10)15-13(17)14-7-8-21(18,19)11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,14,15,16,17)
2 InChIKey InChI 1.03 XVQVTCYUFZRWGM-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 N(CCS(c1ccccc1)(=O)=O)C(Nc2cc(C)on2)=O
4 SMILES CACTVS 3.385 Cc1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1
5 SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)NC(=O)NCCS(=O)(=O)c2ccccc2
6 Canonical SMILES CACTVS 3.385 Cc1onc(NC(=O)NCC[S](=O)(=O)c2ccccc2)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc(no1)NC(=O)NCCS(=O)(=O)c2ccccc2