Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KBW    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/12CHO.4O.4Re/c12*1-2;;;;;;;;/h12*1H;;;;;;;;
2 InChIKey InChI 1.03 QHWAFOGPSYFELS-UHFFFAOYSA-N
3 SMILES CACTVS 3.385 [Re]O[Re]1O[Re]O[Re]O1.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O
4 SMILES OpenEye OEToolkits 2.0.7 [C](=O)[Re]12(O3[Re]4(O1[Re]5(O2[Re]3(O45)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)[C]=O
5 Canonical SMILES CACTVS 3.385 [Re]O[Re]1O[Re]O[Re]O1.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O.C=O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 [C](=O)[Re]12(O3[Re]4(O1[Re]5(O2[Re]3(O45)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)([C]=O)[C]=O)([C]=O)[C]=O