Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : JVJ    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C27H28N4O2/c28-15-19-1-3-22(4-2-19)26-27(23-7-5-21(6-8-23)24-11-14-32-18-24)31-25(16-30-26)33-17-20-9-12-29-13-10-20/h1-8,11,14,16,18,20,29H,9-10,12-13,15,17,28H2
2 InChIKey InChI 1.03 NRQBIXPRZQFYDO-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 NCc1ccc(cc1)c4c(c3ccc(c2ccoc2)cc3)nc(cn4)OCC5CCNCC5
4 SMILES CACTVS 3.385 NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5ccoc5
6 Canonical SMILES CACTVS 3.385 NCc1ccc(cc1)c2ncc(OCC3CCNCC3)nc2c4ccc(cc4)c5cocc5
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1CN)c2c(nc(cn2)OCC3CCNCC3)c4ccc(cc4)c5ccoc5