Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 1WJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C18H24N6O5/c1-20-18-21-9-6-8-11(22-17(19)24-15(8)26)7(12(9)23-18)4-5-10-13(25)14(27-2)16(28-3)29-10/h6,10,13-14,16,25H,4-5H2,1-3H3,(H2,20,21,23)(H3,19,22,24,26)/t10-,13-,14-,16-/m1/s1
2 InChIKey InChI 1.03 XTZFREKGNSFRGQ-DSPGLSBSSA-N
3 SMILES ACDLabs 12.01 O=C1NC(=Nc3c1cc2nc(nc2c3CCC4OC(OC)C(OC)C4O)NC)N
4 SMILES CACTVS 3.385 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[CH]4O[CH](OC)[CH](OC)[CH]4O)c2n1)N
5 SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CCC4C(C(C(O4)OC)OC)O)N=C(NC3=O)N
6 Canonical SMILES CACTVS 3.385 CNc1[nH]c2cc3C(=O)NC(=Nc3c(CC[C@H]4O[C@@H](OC)[C@H](OC)[C@@H]4O)c2n1)N
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CNc1[nH]c2cc3c(c(c2n1)CC[C@@H]4[C@H]([C@H]([C@@H](O4)OC)OC)O)N=C(NC3=O)N