Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1NH    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H30O9P2/c1-19(14-15-32-35(29,30)33-34(26,27)28)8-6-9-20(2)17-31-18-21-10-7-13-23(16-21)24(25)22-11-4-3-5-12-22/h3-5,7,9-14,16H,6,8,15,17-18H2,1-2H3,(H,29,30)(H2,26,27,28)/b19-14+,20-9+
2 InChIKey InChI 1.03 IRMXEEMZDGNJKM-APFDVHGWSA-N
3 SMILES ACDLabs 10.04 O=P(O)(O)OP(=O)(O)OC/C=C(\C)CC/C=C(/COCc1cc(ccc1)C(=O)c2ccccc2)C
4 SMILES CACTVS 3.341 CC(CCC=C(C)COCc1cccc(c1)C(=O)c2ccccc2)=CCO[P](O)(=O)O[P](O)(O)=O
5 SMILES OpenEye OEToolkits 1.5.0 CC(=CCOP(=O)(O)OP(=O)(O)O)CCC=C(C)COCc1cccc(c1)C(=O)c2ccccc2
6 Canonical SMILES CACTVS 3.341 C\C(CC\C=C(/C)COCc1cccc(c1)C(=O)c2ccccc2)=C/CO[P@@](O)(=O)O[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.5.0 C/C(=C\CO[P@](=O)(O)OP(=O)(O)O)/CC\C=C(/C)\COCc1cccc(c1)C(=O)c2ccccc2