Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : LRL    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C25H24N4O2S/c30-32(31,25-5-1-3-21-16-27-14-12-23(21)25)28-17-22-10-11-24(29-22)19-8-6-18(7-9-19)20-4-2-13-26-15-20/h1-9,12-16,22,24,28-29H,10-11,17H2/t22-,24+/m0/s1
2 InChIKey InChI 1.06 WDMXDRLBFHUECN-LADGPHEKSA-N
3 SMILES CACTVS 3.385 O=[S](=O)(NC[CH]1CC[CH](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45
4 SMILES OpenEye OEToolkits 2.0.7 c1cc2cnccc2c(c1)S(=O)(=O)NCC3CCC(N3)c4ccc(cc4)c5cccnc5
5 Canonical SMILES CACTVS 3.385 O=[S](=O)(NC[C@@H]1CC[C@@H](N1)c2ccc(cc2)c3cccnc3)c4cccc5cnccc45
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2cnccc2c(c1)S(=O)(=O)NC[C@@H]3CC[C@@H](N3)c4ccc(cc4)c5cccnc5