Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : EQ4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C13H17N8O7P/c14-12-18-9-6(10(24)19-12)17-4-20(9)11-8(23)7(22)5(28-11)3-27-29(25,26)21-2-1-16-13(21)15/h1-2,4-5,7-8,11,22-23H,3H2,(H2,15,16)(H,25,26)(H3,14,18,19,24)/t5-,7-,8-,11-/m1/s1
2 InChIKey InChI 1.03 UJFHHYLHXPKINK-IOSLPCCCSA-N
3 SMILES ACDLabs 12.01 P(OCC1OC(C(C1O)O)n3c2N=C(NC(c2nc3)=O)N)(O)(=O)n4ccnc4N
4 SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)n4ccnc4N)[CH](O)[CH]3O
5 SMILES OpenEye OEToolkits 2.0.6 c1cn(c(n1)N)P(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O
6 Canonical SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)n4ccnc4N)[C@@H](O)[C@H]3O
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cn(c(n1)N)P(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O