Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8R9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H19N3O10S/c1-8(19)16-11-13(21)12(20)10(7-26-29(23,24)25)27-14(11)18-28-15(22)17-9-5-3-2-4-6-9/h2-6,10-13,20-21H,7H2,1H3,(H,16,19)(H,17,22)(H,23,24,25)/t10-,11-,12-,13-/m1/s1
2 InChIKey InChI 1.03 CQRQAZDSYYFJGD-FDYHWXHSSA-N
3 SMILES CACTVS 3.385 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO[S](O)(=O)=O)OC1=NOC(=O)Nc2ccccc2
4 SMILES OpenEye OEToolkits 2.0.7 CC(=O)NC1C(C(C(OC1=NOC(=O)Nc2ccccc2)COS(=O)(=O)O)O)O
5 Canonical SMILES CACTVS 3.385 CC(=O)N[C@@H]/1[C@@H](O)[C@H](O)[C@@H](CO[S](O)(=O)=O)OC/1=N/OC(=O)Nc2ccccc2
6 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1=NOC(=O)Nc2ccccc2)COS(=O)(=O)O)O)O