Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : P53    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H19O10P/c14-5-7-3-1-2-4-8(7)22-13-12(17)11(16)10(15)9(23-13)6-21-24(18,19)20/h1-4,9-17H,5-6H2,(H2,18,19,20)/t9-,10-,11+,12-,13-/m1/s1
2 InChIKey InChI 1.03 FSJKOMDYZYBBLV-UJPOAAIJSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OCC2OC(Oc1c(cccc1)CO)C(O)C(O)C2O
4 SMILES CACTVS 3.370 OCc1ccccc1O[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH](O)[CH]2O
5 SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)CO)OC2C(C(C(C(O2)COP(=O)(O)O)O)O)O
6 Canonical SMILES CACTVS 3.370 OCc1ccccc1O[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H](O)[C@H]2O
7 Canonical SMILES OpenEye OEToolkits 1.7.6 c1ccc(c(c1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O