Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : UC1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H18ClNO2S/c1-11(2)6-8-21-16-10-13(4-5-15(16)18)19-17(22)14-7-9-20-12(14)3/h4-7,9-10H,8H2,1-3H3,(H,19,22)
2 InChIKey InChI 1.03 YZHIXLCGPOTQNB-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 S=C(Nc1ccc(Cl)c(OC\C=C(/C)C)c1)c2c(occ2)C
4 SMILES CACTVS 3.341 CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
5 SMILES OpenEye OEToolkits 1.5.0 Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl
6 Canonical SMILES CACTVS 3.341 CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl
7 Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1c(cco1)C(=S)Nc2ccc(c(c2)OCC=C(C)C)Cl