Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A1AMI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C18H22N4O2S/c1-11(2)16(22-18-13-5-6-19-17(13)20-10-21-18)12-3-4-14-15(9-12)25(23)8-7-24-14/h3-4,9-11,16H,5-8H2,1-2H3,(H2,19,20,21,22)/t16?,25-/m0/s1
2 InChIKey InChI 1.06 FJVNBBKEGGOLRS-JIKORUOASA-N
3 SMILES ACDLabs 12.01 CC(C)C(Nc1ncnc2NCCc21)c1ccc2OCCS(=O)c2c1
4 SMILES CACTVS 3.385 CC(C)[CH](Nc1ncnc2NCCc12)c3ccc4OCC[S](=O)c4c3
5 SMILES OpenEye OEToolkits 2.0.7 CC(C)C(c1ccc2c(c1)S(=O)CCO2)Nc3c4c(ncn3)NCC4
6 Canonical SMILES CACTVS 3.385 CC(C)[C@H](Nc1ncnc2NCCc12)c3ccc4OCC[S@](=O)c4c3
7 Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](c1ccc2c(c1)[S@@](=O)CCO2)Nc3c4c(ncn3)NCC4