Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 8D7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H29NO2/c1-3-6-14(7-4-2)13-20-16-9-5-8-15(12-16)17(19)10-11-18/h5,8-9,12,14,17,19H,3-4,6-7,10-11,13,18H2,1-2H3/t17-/m1/s1
2 InChIKey InChI 1.03 LNRJYZXFMPBCCV-QGZVFWFLSA-N
3 SMILES ACDLabs 12.01 c1c(cccc1C(O)CCN)OCC(CCC)CCC
4 SMILES CACTVS 3.385 CCCC(CCC)COc1cccc(c1)[CH](O)CCN
5 SMILES OpenEye OEToolkits 2.0.6 CCCC(CCC)COc1cccc(c1)C(CCN)O
6 Canonical SMILES CACTVS 3.385 CCCC(CCC)COc1cccc(c1)[C@H](O)CCN
7 Canonical SMILES OpenEye OEToolkits 2.0.6 CCCC(CCC)COc1cccc(c1)[C@@H](CCN)O