Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 78N    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m1/s1
2 InChIKey InChI 1.03 BJMLBVHMHXYQFS-XZVRFQMRSA-N
3 SMILES ACDLabs 12.01 O=C(OCC(O)CO)CCCCC\C=C/CCCCCCC
4 SMILES CACTVS 3.370 CCCCCCCC=CCCCCCC(=O)OC[CH](O)CO
5 SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC=CCCCCCC(=O)OCC(CO)O
6 Canonical SMILES CACTVS 3.370 CCCCCCC\C=C/CCCCCC(=O)OC[C@H](O)CO
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCC/C=C\CCCCCC(=O)OC[C@@H](CO)O