Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : TCI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H30O2/c1-5-6-7-8-15-12-18(22)20-16-11-14(2)9-10-17(16)21(3,4)23-19(20)13-15/h11-13,16-17,22H,5-10H2,1-4H3/t16-,17-/m1/s1
2 InChIKey InChI 1.03 CYQFCXCEBYINGO-IAGOWNOFSA-N
3 SMILES CACTVS 3.352 CCCCCc1cc(O)c2[CH]3C=C(C)CC[CH]3C(C)(C)Oc2c1
4 SMILES OpenEye OEToolkits 1.7.0 CCCCCc1cc(c2c(c1)OC(C3C2C=C(CC3)C)(C)C)O
5 Canonical SMILES CACTVS 3.352 CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1
6 Canonical SMILES OpenEye OEToolkits 1.7.0 CCCCCc1cc(c2c(c1)OC([C@H]3[C@H]2C=C(CC3)C)(C)C)O