Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : FYS    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H22O3/c1-2-21(15-3-9-18(23)10-4-15)22(16-5-11-19(24)12-6-16)17-7-13-20(25)14-8-17/h3-14,21-25H,2H2,1H3/t21-/m0/s1
2 InChIKey InChI 1.03 UXOAPYKBADUIAI-NRFANRHFSA-N
3 SMILES ACDLabs 12.01 CCC(c1ccc(O)cc1)C(c2ccc(O)cc2)c3ccc(cc3)O
4 SMILES CACTVS 3.385 CC[CH](C(c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3
5 SMILES OpenEye OEToolkits 2.0.6 CCC(c1ccc(cc1)O)C(c2ccc(cc2)O)c3ccc(cc3)O
6 Canonical SMILES CACTVS 3.385 CC[C@H](C(c1ccc(O)cc1)c2ccc(O)cc2)c3ccc(O)cc3
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@@H](c1ccc(cc1)O)C(c2ccc(cc2)O)c3ccc(cc3)O