Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : O1S    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H17N5OS/c1-9-10(7-16-19-9)12-6-11-14(22-12)15(21)18-13(17-11)8-20-4-2-3-5-20/h6-7H,2-5,8H2,1H3,(H,16,19)(H,17,18,21)
2 InChIKey InChI 1.03 MUYIKPWUBQUQAV-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1c(c(cn1)c2sc4c(c2)N=C(CN3CCCC3)NC4=O)C
4 SMILES CACTVS 3.385 Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4
5 SMILES OpenEye OEToolkits 2.0.7 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4
6 Canonical SMILES CACTVS 3.385 Cc1[nH]ncc1c2sc3C(=O)NC(=Nc3c2)CN4CCCC4
7 Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC(=N3)CN4CCCC4