Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6WQ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H17BrO2/c23-17-6-12-20-16(13-17)5-11-21(20)22(14-1-7-18(24)8-2-14)15-3-9-19(25)10-4-15/h1-4,6-10,12-13,24-25H,5,11H2
2 InChIKey InChI 1.03 VHFWLOXCPAFWPR-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(Br)ccc34
4 SMILES OpenEye OEToolkits 2.0.5 c1cc(ccc1C(=C2CCc3c2ccc(c3)Br)c4ccc(cc4)O)O
5 Canonical SMILES CACTVS 3.385 Oc1ccc(cc1)C(c2ccc(O)cc2)=C3CCc4cc(Br)ccc34
6 Canonical SMILES OpenEye OEToolkits 2.0.5 c1cc(ccc1C(=C2CCc3c2ccc(c3)Br)c4ccc(cc4)O)O