Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : UMR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C23H26Cl2N4O2S/c1-3-16-14-28(15-19-7-4-5-10-27-19)23(30)22-9-6-8-21(16)29(22)32(31,26-2)20-12-17(24)11-18(25)13-20/h3-5,7,10-13,16,21-22H,1,6,8-9,14-15H2,2H3/t16-,21+,22-,32-/m0/s1
2 InChIKey InChI 1.06 DQVUTGFTLVPMDO-WVGZOYKRSA-N
3 SMILES CACTVS 3.385 CN=[S](=O)(N1[CH]2CCC[CH]1C(=O)N(C[CH]2C=C)Cc3ccccn3)c4cc(Cl)cc(Cl)c4
4 SMILES OpenEye OEToolkits 2.0.7 CN=S(=O)(c1cc(cc(c1)Cl)Cl)N2C3CCCC2C(=O)N(CC3C=C)Cc4ccccn4
5 Canonical SMILES CACTVS 3.385 CN=[S@](=O)(N1[C@@H]2CCC[C@H]1C(=O)N(C[C@@H]2C=C)Cc3ccccn3)c4cc(Cl)cc(Cl)c4
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CN=[S@@](=O)(c1cc(cc(c1)Cl)Cl)N2[C@@H]3CCC[C@H]2C(=O)N(C[C@@H]3C=C)Cc4ccccn4