Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WVW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C18H20N2O3S/c19-24(22,23)13-8-9-17-16(10-13)14-2-1-3-15(14)18(20-17)11-4-6-12(21)7-5-11/h4-10,14-15,18,20-21H,1-3H2,(H2,19,22,23)/t14-,15+,18+/m1/s1
2 InChIKey InChI 1.06 YTRNAPVVNQGWNF-VKJFTORMSA-N
3 SMILES ACDLabs 12.01 NS(=O)(=O)c1ccc2NC(C3CCCC3c2c1)c1ccc(O)cc1
4 SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc2N[CH]([CH]3CCC[CH]3c2c1)c4ccc(O)cc4
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C2C3CCCC3c4cc(ccc4N2)S(=O)(=O)N)O
6 Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc2N[C@H]([C@H]3CCC[C@H]3c2c1)c4ccc(O)cc4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1[C@H]2[C@H]3CCC[C@H]3c4cc(ccc4N2)S(=O)(=O)N)O