Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A8V    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H24O3/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16-18H,1-3,5-6,9-10,12H2/t16-/m0/s1
2 InChIKey InChI 1.03 JEPZJYPEDPLQFU-INIZCTEOSA-N
3 SMILES ACDLabs 12.01 OC(CCO)c2cc(OCC1CCCCC1)ccc2
4 SMILES CACTVS 3.385 OCC[CH](O)c1cccc(OCC2CCCCC2)c1
5 SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)OCC2CCCCC2)C(CCO)O
6 Canonical SMILES CACTVS 3.385 OCC[C@H](O)c1cccc(OCC2CCCCC2)c1
7 Canonical SMILES OpenEye OEToolkits 1.9.2 c1cc(cc(c1)OCC2CCCCC2)[C@H](CCO)O