Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TIC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
2 InChIKey InChI 1.03 PHWBOXQYWZNQIN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 Clc1ccccc1CN3CCc2sccc2C3
4 SMILES CACTVS 3.370 Clc1ccccc1CN2CCc3sccc3C2
5 SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)CN2CCc3c(ccs3)C2)Cl
6 Canonical SMILES CACTVS 3.370 Clc1ccccc1CN2CCc3sccc3C2
7 Canonical SMILES OpenEye OEToolkits 1.7.0 c1ccc(c(c1)C[N@]2CCc3c(ccs3)C2)Cl