Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WX4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C14H17N7O/c22-8-10-6-21(19-18-10)11-2-1-5-20(7-11)14-12-3-4-15-13(12)16-9-17-14/h3-4,6,9,11,22H,1-2,5,7-8H2,(H,15,16,17)/t11-/m1/s1
2 InChIKey InChI 1.03 ASNUGOSBOWLSJV-LLVKDONJSA-N
3 SMILES ACDLabs 12.01 C3CN(c2c1ccnc1ncn2)CC(C3)n4cc(CO)nn4
4 SMILES CACTVS 3.385 OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]ccc34
5 SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO
6 Canonical SMILES CACTVS 3.385 OCc1cn(nn1)[C@@H]2CCCN(C2)c3ncnc4[nH]ccc34
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)n4cc(nn4)CO