Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WS3    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H28N4O12/c27-7-12-15(30)16(31)18(33)21(38-12)36-8-9-2-1-3-10(24-9)19(34)23-6-11-14(29)17(32)20(37-11)26-5-4-13(28)25-22(26)35/h1-5,11-12,14-18,20-21,27,29-33H,6-8H2,(H,23,34)(H,25,28,35)/t11-,12-,14-,15+,16+,17-,18-,20-,21+/m1/s1
2 InChIKey InChI 1.03 KPOTWZYLDCHCIG-DSVOXYOZSA-N
3 SMILES ACDLabs 12.01 O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO
4 SMILES CACTVS 3.385 OC[CH]1O[CH](OCc2cccc(n2)C(=O)NC[CH]3O[CH]([CH](O)[CH]3O)N4C=CC(=O)NC4=O)[CH](O)[CH](O)[CH]1O
5 SMILES OpenEye OEToolkits 1.7.6 c1cc(nc(c1)C(=O)NCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)COC4C(C(C(C(O4)CO)O)O)O
6 Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@H](OCc2cccc(n2)C(=O)NC[C@H]3O[C@H]([C@H](O)[C@@H]3O)N4C=CC(=O)NC4=O)[C@H](O)[C@@H](O)[C@H]1O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(nc(c1)C(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O