Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 7PT    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H16O5/c1-7-4-14-10(8(7)2)3-9(12(16)17)11(14)5-19-13(18)15(14)6-20-15/h3-4,8,10-11H,5-6H2,1-2H3,(H,16,17)/t8-,10-,11+,14-,15-/m1/s1
2 InChIKey InChI 1.03 NUPNVWUYFVEAIT-UJJBCWTCSA-N
3 SMILES ACDLabs 12.01 C1(C4C3(C=C1C)C2(OC2)C(=O)OCC3C(=C4)C(O)=O)C
4 SMILES CACTVS 3.385 C[CH]1[CH]2C=C([CH]3COC(=O)[C]4(CO4)[C]23C=C1C)C(O)=O
5 SMILES OpenEye OEToolkits 2.0.5 CC1C2C=C(C3C2(C=C1C)C4(CO4)C(=O)OC3)C(=O)O
6 Canonical SMILES CACTVS 3.385 C[C@H]1[C@H]2C=C([C@@H]3COC(=O)[C@]4(CO4)[C@]23C=C1C)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.5 C[C@H]1[C@H]2C=C([C@H]3[C@]2(C=C1C)[C@@]4(CO4)C(=O)OC3)C(=O)O