Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 409    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1
2 InChIKey InChI 1.03 QIPHQMPGDDKWIL-HWPZZCPQSA-N
3 SMILES ACDLabs 12.01 O=C(NS(=O)(=O)c3cccc(c2ccc1c(ncnc1N)c2)c3)C(N)C(O)C
4 SMILES CACTVS 3.370 C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2
5 SMILES OpenEye OEToolkits 1.7.6 CC(C(C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O
6 Canonical SMILES CACTVS 3.370 C[C@@H](O)[C@H](N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)ncnc3c2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 C[C@H]([C@@H](C(=O)NS(=O)(=O)c1cccc(c1)c2ccc3c(c2)ncnc3N)N)O