Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

PDBeChem : Molecule Descriptors

 Molecule : 97N    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h7-8,18,20-21H,2-6,9-17H2,1H3/b8-7-/t18-/m0/s1
2 InChIKey InChI 1.03 KVYUBFKSKZWZSV-ZEVQVBBLSA-N
3 SMILES ACDLabs 12.01 CCCCCC\C=C/CCCCCCCC(=O)OCC(O)CO
4 SMILES CACTVS 3.385 CCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO
5 SMILES OpenEye OEToolkits 1.9.2 CCCCCCC=CCCCCCCCC(=O)OCC(CO)O
6 Canonical SMILES CACTVS 3.385 CCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)CO
7 Canonical SMILES OpenEye OEToolkits 1.9.2 CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)O