Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 1HF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H10N4O6S2/c21-14-12(6-8-2-1-5-26-8)27-16(18-14)20-19-13-10-7-9(28(23,24)25)3-4-11(10)17-15(13)22/h1-7H,(H,17,19,22)(H,18,20,21)(H,23,24,25)/b12-6-
2 InChIKey InChI 1.03 DBUSJFAIUHYMER-SDQBBNPISA-N
3 SMILES ACDLabs 12.01 O=S(=O)(O)c4ccc3c(C(=N\N=C1/S/C(C(=O)N1)=C\c2occc2)/C(=O)N3)c4
4 SMILES CACTVS 3.370 O[S](=O)(=O)c1ccc2NC(=O)C(=NN=C3NC(=O)C(S3)=Cc4occc4)c2c1
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1)C=C2C(=O)NC(=NN=C3c4cc(ccc4NC3=O)S(=O)(=O)O)S2
6 Canonical SMILES CACTVS 3.370 O[S](=O)(=O)c1ccc2NC(=O)C(=N/N=C\3NC(=O)C(/S\3)=C/c4occc4)/c2c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(oc1)/C=C\2/C(=O)N/C(=N/N=C/3\c4cc(ccc4NC3=O)S(=O)(=O)O)/S2