Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : C8A    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H17NO6P2/c16-22(17,18)14(23(19,20)21)15-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11/h1-9,14-15H,10H2,(H2,16,17,18)(H2,19,20,21)
2 InChIKey InChI 1.03 UUWAWXLKQDUPIO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 c2(Cc1ccccc1)ccc(NC(P(O)(O)=O)P(O)(=O)O)cc2
4 SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O
5 SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(O)O
6 Canonical SMILES CACTVS 3.385 O[P](O)(=O)C(Nc1ccc(Cc2ccccc2)cc1)[P](O)(O)=O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)Cc2ccc(cc2)NC(P(=O)(O)O)P(=O)(O)O