Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : WI2    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C17H20N4O3/c1-24-13-4-2-3-12(9-13)14-10-19-15(18)16(20-14)21-7-5-11(6-8-21)17(22)23/h2-4,9-11H,5-8H2,1H3,(H2,18,19)(H,22,23)
2 InChIKey InChI 1.03 DXJSLXVHZRWEMR-UHFFFAOYSA-N
3 SMILES ACDLabs 10.04 O=C(O)C3CCN(c2nc(c1cccc(OC)c1)cnc2N)CC3
4 SMILES CACTVS 3.352 COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O
5 SMILES OpenEye OEToolkits 1.6.1 COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(=O)O)N
6 Canonical SMILES CACTVS 3.352 COc1cccc(c1)c2cnc(N)c(n2)N3CCC(CC3)C(O)=O
7 Canonical SMILES OpenEye OEToolkits 1.6.1 COc1cccc(c1)c2cnc(c(n2)N3CCC(CC3)C(=O)O)N