Chemical Components in the PDB

pdbe.org/chem
spacer

PDBeChem : Molecule Descriptors

 Molecule : 1WV    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17(20)21-15-16(19)14-18/h7-8,16,18-19H,2-6,9-15H2,1H3/t16-/m0/s1
2 InChIKey InChI 1.03 LVBAGTJIDOCNIJ-INIZCTEOSA-N
3 SMILES ACDLabs 12.01 O=C(OCC(O)CO)CCCCC/C=C/CCCCCC
4 SMILES CACTVS 3.385 CCCCCCC=CCCCCCC(=O)OC[CH](O)CO
5 SMILES OpenEye OEToolkits 1.7.6 CCCCCCC=CCCCCCC(=O)OCC(CO)O
6 Canonical SMILES CACTVS 3.385 CCCCCC\C=C/CCCCCC(=O)OC[C@@H](O)CO
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCC=CCCCCCC(=O)OC[C@H](CO)O