Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7FQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C26H32O3/c1-26-12-11-22-21-10-6-19(27)14-17(21)5-9-23(22)24(26)15-18(25(26)28)13-16-3-7-20(29-2)8-4-16/h3-4,6-8,10,14,18,22-25,27-28H,5,9,11-13,15H2,1-2H3/t18-,22+,23+,24-,25-,26-/m0/s1
2 InChIKey InChI 1.03 BREKPNLFASZYNM-NIPAYODJSA-N
3 SMILES ACDLabs 12.01 c1cc2c(cc1O)CCC3C2CCC4(C3CC(C4O)Cc5ccc(cc5)OC)C
4 SMILES CACTVS 3.385 COc1ccc(C[CH]2C[CH]3[CH]4CCc5cc(O)ccc5[CH]4CC[C]3(C)[CH]2O)cc1
5 SMILES OpenEye OEToolkits 2.0.6 CC12CCC3c4ccc(cc4CCC3C1CC(C2O)Cc5ccc(cc5)OC)O
6 Canonical SMILES CACTVS 3.385 COc1ccc(C[C@H]2C[C@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1C[C@@H]([C@@H]2O)Cc5ccc(cc5)OC)O