Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0LU    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H23NOS/c22-15(14-21-11-5-6-12-21)13-18-16-7-1-3-9-19(16)23-20-10-4-2-8-17(18)20/h1-4,7-10,15,18,22H,5-6,11-14H2/t15-/m0/s1
2 InChIKey InChI 1.03 SJCVUEZFZDNDKT-HNNXBMFYSA-N
3 SMILES ACDLabs 12.01 OC(CN1CCCC1)CC3c4c(Sc2c3cccc2)cccc4
4 SMILES CACTVS 3.370 O[CH](CC1c2ccccc2Sc3ccccc13)CN4CCCC4
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(c3ccccc3S2)CC(CN4CCCC4)O
6 Canonical SMILES CACTVS 3.370 O[C@@H](CC1c2ccccc2Sc3ccccc13)CN4CCCC4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc2c(c1)C(c3ccccc3S2)C[C@@H](CN4CCCC4)O