Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : L5J    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H20O4/c17-15(18)9-12-6-4-11(5-7-12)8-13-2-1-3-14(13)10-16(19)20/h4-7,13-14H,1-3,8-10H2,(H,17,18)(H,19,20)/t13-,14-/m1/s1
2 InChIKey InChI 1.03 QKXFMUHRVZWRPO-ZIAGYGMSSA-N
3 SMILES ACDLabs 12.01 C1(C(CC(O)=O)CCC1)Cc2ccc(cc2)CC(O)=O
4 SMILES CACTVS 3.385 OC(=O)C[CH]1CCC[CH]1Cc2ccc(CC(O)=O)cc2
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1CC2CCCC2CC(=O)O)CC(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)C[C@H]1CCC[C@@H]1Cc2ccc(CC(O)=O)cc2
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C[C@H]2CCC[C@@H]2CC(=O)O)CC(=O)O