Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : H68    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H23NO4/c1-23-18-5-4-12-8-16-14-10-17(22)19(24-2)9-13(14)6-7-21(16)11-15(12)20(18)25-3/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
2 InChIKey InChI 1.03 KDFKJOFJHSVROC-INIZCTEOSA-N
3 SMILES CACTVS 3.385 COc1cc2CCN3Cc4c(C[CH]3c2cc1O)ccc(OC)c4OC
4 SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1OC)CN3CCc4cc(c(cc4C3C2)O)OC
5 Canonical SMILES CACTVS 3.385 COc1cc2CCN3Cc4c(C[C@H]3c2cc1O)ccc(OC)c4OC
6 Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccc2c(c1OC)CN3CCc4cc(c(cc4[C@@H]3C2)O)OC