Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : BMN    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H19O7P/c1-21-14-7-11-5-3-2-4-10(11)6-12(14)15-8-13(17)16(23-15)9-22-24(18,19)20/h2-7,13,15-17H,8-9H2,1H3,(H2,18,19,20)/t13-,15+,16+/m0/s1
2 InChIKey InChI 1.03 CYEAIBNOGXXKTF-NUEKZKHPSA-N
3 SMILES ACDLabs 12.01 O=P(O)(OCC3OC(c2cc1ccccc1cc2OC)CC3O)O
4 SMILES CACTVS 3.370 COc1cc2ccccc2cc1[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
5 SMILES OpenEye OEToolkits 1.7.2 COc1cc2ccccc2cc1C3CC(C(O3)COP(=O)(O)O)O
6 Canonical SMILES CACTVS 3.370 COc1cc2ccccc2cc1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
7 Canonical SMILES OpenEye OEToolkits 1.7.2 COc1cc2ccccc2cc1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O