Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : KIO    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C27H31N13O8/c28-22-16-24(34-8-32-22)39(10-36-16)26-20(45)19(44)12(48-26)6-38-3-1-2-13-37-17-23(29)33-9-35-25(17)40(13)27-21(46)18(43)11(47-27)4-30-14(41)5-31-15(42)7-38/h8-12,18-21,26-27,43-46H,3-7H2,(H,30,41)(H,31,42)(H2,28,32,34)(H2,29,33,35)/t11-,12-,18-,19-,20-,21-,26-,27-/m1/s1
2 InChIKey InChI 1.06 PTXCAMBXJMFPQL-WNZAMUCISA-N
3 SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH](CN4CC#Cc5nc6c(N)ncnc6n5[CH]7O[CH](CNC(=O)CNC(=O)C4)[CH](O)[CH]7O)[CH](O)[CH]3O
4 SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN4CC#Cc5nc6c(ncnc6n5C7C(C(C(O7)CNC(=O)CNC(=O)C4)O)O)N)O)O)N
5 Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN4CC#Cc5nc6c(N)ncnc6n5[C@@H]7O[C@H](CNC(=O)CNC(=O)C4)[C@@H](O)[C@H]7O)[C@@H](O)[C@H]3O
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN4CC#Cc5nc6c(ncnc6n5[C@H]7[C@@H]([C@@H]([C@H](O7)CNC(=O)CNC(=O)C4)O)O)N)O)O)N