Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : L1Y    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H16O5/c16-13(17)8-11-2-1-3-12(11)14(18)9-4-6-10(7-5-9)15(19)20/h4-7,11-12H,1-3,8H2,(H,16,17)(H,19,20)/t11-,12+/m1/s1
2 InChIKey InChI 1.03 AIBKYDBZFDNIIN-NEPJUHHUSA-N
3 SMILES ACDLabs 12.01 C1(C(CCC1)CC(=O)O)C(c2ccc(cc2)C(O)=O)=O
4 SMILES CACTVS 3.385 OC(=O)C[CH]1CCC[CH]1C(=O)c2ccc(cc2)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)C2CCCC2CC(=O)O)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)C[C@H]1CCC[C@@H]1C(=O)c2ccc(cc2)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(ccc1C(=O)[C@H]2CCC[C@@H]2CC(=O)O)C(=O)O