Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YSC    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H23N5O9S/c19-11(7-9-1-3-10(24)4-2-9)16(27)22-33(29,30)31-8-12-14(25)15(26)17(32-12)23-6-5-13(20)21-18(23)28/h1-6,11-12,14-15,17,24-26H,7-8,19H2,(H,22,27)(H2,20,21,28)/t11-,12+,14+,15+,17+/m0/s1
2 InChIKey InChI 1.03 CKVJPUGSXWTYBR-LMWHNAIISA-N
3 SMILES CACTVS 3.385 N[CH](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=NC3=O)N
4 SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CC(C(=O)NS(=O)(=O)OCC2C(C(C(O2)N3C=CC(=NC3=O)N)O)O)N)O
5 Canonical SMILES CACTVS 3.385 N[C@@H](Cc1ccc(O)cc1)C(=O)N[S](=O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=NC3=O)N
6 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)N)O