Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : O8G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H14N6O2S/c14-18-15-8-11(20)19-5-3-9(4-6-19)13-16-12(17-21-13)10-2-1-7-22-10/h1-2,7,9H,3-6,8H2
2 InChIKey InChI 1.03 RJFYHVFZGWNOBV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 [N-]=[N+]=N\CC(=O)N3CCC(c1onc(n1)c2sccc2)CC3
4 SMILES CACTVS 3.370 [N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3
5 SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN=[N+]=[N-]
6 Canonical SMILES CACTVS 3.370 [N-]=[N+]=NCC(=O)N1CCC(CC1)c2onc(n2)c3sccc3
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1cc(sc1)c2nc(on2)C3CCN(CC3)C(=O)CN=[N+]=[N-]