Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 2EN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H26ClN3O2S/c1-3-6-16-12-18(22)13-17(20(16)27-10-4-2)14-23-8-5-9-24-21(26)25-19-7-11-28-15-19/h3-4,7,11-13,15,23H,1-2,5-6,8-10,14H2,(H2,24,25,26)
2 InChIKey InChI 1.03 URWYJJPMIHXZQA-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(NCCCNCc1cc(Cl)cc(c1OC/C=C)C/C=C)Nc2ccsc2
4 SMILES CACTVS 3.385 Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCC=C)c(CC=C)c1
5 SMILES OpenEye OEToolkits 1.7.6 C=CCc1cc(cc(c1OCC=C)CNCCCNC(=O)Nc2ccsc2)Cl
6 Canonical SMILES CACTVS 3.385 Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCC=C)c(CC=C)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C=CCc1cc(cc(c1OCC=C)CNCCCNC(=O)Nc2ccsc2)Cl