Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NEI    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C12H15IN6O4/c1-2-15-10(22)7-5(20)6(21)11(23-7)19-3-16-4-8(14)17-12(13)18-9(4)19/h3,5-7,11,20-21H,2H2,1H3,(H,15,22)(H2,14,17,18)/t5-,6+,7-,11+/m0/s1
2 InChIKey InChI 1.03 YEBHQRSEUJCFMN-QMWPFBOUSA-N
3 SMILES ACDLabs 10.04 Ic1nc(c2ncn(c2n1)C3OC(C(=O)NCC)C(O)C3O)N
4 SMILES CACTVS 3.341 CCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(I)nc23
5 SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)C1C(C(C(O1)n2cnc3c2nc(nc3N)I)O)O
6 Canonical SMILES CACTVS 3.341 CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(I)nc23
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc(nc3N)I)O)O