Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : PR1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H19N5O4S2/c20-18(21)11-3-4-15(25)12(8-11)10-24-7-5-13(19(24)26)23-30(27,28)17-9-14-16(29-17)2-1-6-22-14/h1-4,6,8-9,13,23,25H,5,7,10H2,(H3,20,21)/t13-/m0/s1
2 InChIKey InChI 1.03 PQJGWYQPOHCEDO-ZDUSSCGKSA-N
3 SMILES ACDLabs 10.04 O=C2N(Cc1cc(C(=[N@H])N)ccc1O)CCC2NS(=O)(=O)c4sc3cccnc3c4
4 SMILES CACTVS 3.341 NC(=N)c1ccc(O)c(CN2CC[CH](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1
5 SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc(s2)S(=O)(=O)NC3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1
6 Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(O)c(CN2CC[C@H](N[S](=O)(=O)c3sc4cccnc4c3)C2=O)c1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc2c(cc(s2)S(=O)(=O)N[C@H]3CCN(C3=O)Cc4cc(ccc4O)C(=N)N)nc1