Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : HYR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H11NOS/c12-8-10-6-7-11-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,10,12)
2 InChIKey InChI 1.03 GZNWNJDVFSIFLF-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 S=CNCCOc1ccccc1
4 SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCNC=S
5 Canonical SMILES CACTVS 3.385 S=CNCCOc1ccccc1
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc(cc1)OCCNC=S