Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : P5G    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H24O5/c1-23-19-9-13(3-5-17(19)21)7-15-11-25-12-16(15)8-14-4-6-18(22)20(10-14)24-2/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1
2 InChIKey InChI 1.03 ROGUIJKVZZROIQ-HOTGVXAUSA-N
3 SMILES ACDLabs 12.01 c1(ccc(O)c(c1)OC)CC2COCC2Cc3cc(c(cc3)O)OC
4 SMILES CACTVS 3.385 COc1cc(C[CH]2COC[CH]2Cc3ccc(O)c(OC)c3)ccc1O
5 SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)CC2COCC2Cc3ccc(c(c3)OC)O
6 Canonical SMILES CACTVS 3.385 COc1cc(C[C@H]2COC[C@@H]2Cc3ccc(O)c(OC)c3)ccc1O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 COc1cc(ccc1O)C[C@H]2COC[C@@H]2Cc3ccc(c(c3)OC)O