Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B29    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)
2 InChIKey InChI 1.03 BYVXAUZOTGITQZ-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)C(O)(P(=O)(O)O)Cc4cccc(c2cccc1c3c(oc12)cccc3)c4
4 SMILES CACTVS 3.341 OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O
6 Canonical SMILES CACTVS 3.341 OC(Cc1cccc(c1)c2cccc3c2oc4ccccc34)([P](O)(O)=O)[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)c3cccc(c3o2)c4cccc(c4)CC(O)(P(=O)(O)O)P(=O)(O)O