Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BS1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21-
2 InChIKey InChI 1.03 BADPXOSJBUEVTR-WKCHPHFGSA-N
3 SMILES ACDLabs 10.04 O(C3c1ccccc1CCc2ccccc23)C5CC4[N+](C)(C(CC4)C5)C
4 SMILES CACTVS 3.352 C[N+]1(C)[CH]2CC[CH]1CC(C2)O[CH]3c4ccccc4CCc5ccccc35
5 SMILES OpenEye OEToolkits 1.6.1 C[N+]1(C2CCC1CC(C2)OC3c4ccccc4CCc5c3cccc5)C
6 Canonical SMILES CACTVS 3.352 C[N+]1(C)[C@H]2CC[C@@H]1CC(C2)O[C@@H]3c4ccccc4CCc5ccccc35
7 Canonical SMILES OpenEye OEToolkits 1.6.1 C[N+]1([C@H]2CC[C@@H]1CC(C2)OC3c4ccccc4CCc5c3cccc5)C