Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0VE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H23N5O2/c1-2-26(12-13-28)18-8-6-17(7-9-18)25-21-22-23-10-11-27(22)20(15-24-21)16-4-3-5-19(29)14-16/h3-11,14-15,28-29H,2,12-13H2,1H3,(H,24,25)
2 InChIKey InChI 1.03 HNXXZSFGRGLZTI-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n1c(c3nccn3c(c1)c2cccc(O)c2)Nc4ccc(N(CC)CCO)cc4
4 SMILES CACTVS 3.370 CCN(CCO)c1ccc(Nc2ncc(n3ccnc23)c4cccc(O)c4)cc1
5 SMILES OpenEye OEToolkits 1.7.6 CCN(CCO)c1ccc(cc1)Nc2c3nccn3c(cn2)c4cccc(c4)O
6 Canonical SMILES CACTVS 3.370 CCN(CCO)c1ccc(Nc2ncc(n3ccnc23)c4cccc(O)c4)cc1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CCN(CCO)c1ccc(cc1)Nc2c3nccn3c(cn2)c4cccc(c4)O