Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NX8    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C16H23N7O4/c17-13-9-14(21-6-20-13)23(7-22-9)16-11(25)10(24)12(27-16)15(26)19-5-8-1-3-18-4-2-8/h6-8,10-12,16,18,24-25H,1-5H2,(H,19,26)(H2,17,20,21)/t10-,11+,12-,16+/m0/s1
2 InChIKey InChI 1.03 QORMXDVXCHKGRB-MEQWQQMJSA-N
3 SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCC4CCNCC4
4 SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCC4CCNCC4)O)O)N
5 Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC4CCNCC4
6 Canonical SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NCC4CCNCC4)O)O)N