Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 4IX    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H31N5O8/c27-12-17-18(29)19(30)20(31)21(34-17)33-9-2-1-4-14-11-26(25-24-14)8-3-5-13-6-7-16(28)15(23-13)10-22-32/h6-7,10-11,17-21,27-32H,1-5,8-9,12H2/b22-10-/t17-,18-,19+,20-,21-/m1/s1
2 InChIKey InChI 1.03 XSKZXNAZWMWYGQ-WXHIOXNPSA-N
3 SMILES CACTVS 3.385 OC[CH]1O[CH](OCCCCc2cn(CCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O)[CH]1O
4 SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1CCCn2cc(nn2)CCCCOC3C(C(C(C(O3)CO)O)O)O)C=NO)O
5 Canonical SMILES CACTVS 3.385 OC[C@H]1O[C@@H](OCCCCc2cn(CCCc3ccc(O)c(\C=N/O)n3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(nc1CCCn2cc(nn2)CCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)/C=N\O)O