Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : YS4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H20N2O7P2/c1-10(2)24-13-5-3-11(4-6-13)12-7-8-16-14(9-12)17-15(25(18,19)20)26(21,22)23/h3-10,15H,1-2H3,(H,16,17)(H2,18,19,20)(H2,21,22,23)
2 InChIKey InChI 1.03 DTXBFSJBRGLOHO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)C(Nc1nccc(c1)c2ccc(OC(C)C)cc2)P(=O)(O)O
4 SMILES CACTVS 3.370 CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2
5 SMILES OpenEye OEToolkits 1.7.6 CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O
6 Canonical SMILES CACTVS 3.370 CC(C)Oc1ccc(cc1)c2ccnc(NC([P](O)(O)=O)[P](O)(O)=O)c2
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)Oc1ccc(cc1)c2ccnc(c2)NC(P(=O)(O)O)P(=O)(O)O