Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : NWZ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C15H21N7O4/c16-12-8-13(19-5-18-12)22(6-20-8)15-10(24)9(23)11(26-15)14(25)21-7-1-3-17-4-2-7/h5-7,9-11,15,17,23-24H,1-4H2,(H,21,25)(H2,16,18,19)/t9-,10+,11-,15+/m0/s1
2 InChIKey InChI 1.03 MPKBIMHULNDLPU-BQVMBELUSA-N
3 SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NC4CCNCC4
4 SMILES OpenEye OEToolkits 2.0.7 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NC4CCNCC4)O)O)N
5 Canonical SMILES CACTVS 3.385 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NC4CCNCC4
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)NC4CCNCC4)O)O)N