Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1U0    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H23N3O9P2S/c1-8-11(5-10-6-17-9(2)18-15(10)16)14(12(20)7-19)30-13(8)3-4-26-29(24,25)27-28(21,22)23/h6,12,19-20H,3-5,7H2,1-2H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/t12-/m1/s1
2 InChIKey InChI 1.03 AZNRIYLXMXTRTE-GFCCVEGCSA-N
3 SMILES ACDLabs 12.01 O=P(O)(O)OP(=O)(O)OCCc1sc(c(c1C)Cc2cnc(nc2N)C)C(O)CO
4 SMILES CACTVS 3.370 Cc1ncc(Cc2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[CH](O)CO)c(N)n1
5 SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(c1Cc2cnc(nc2N)C)C(CO)O)CCOP(=O)(O)OP(=O)(O)O
6 Canonical SMILES CACTVS 3.370 Cc1ncc(Cc2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@H](O)CO)c(N)n1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(sc(c1Cc2cnc(nc2N)C)[C@@H](CO)O)CCOP(=O)(O)OP(=O)(O)O