Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 3GF    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H23N5/c1-28-12-14-29(15-13-28)23-17-22(19-8-10-25-11-9-19)24(27-26-23)21-7-6-18-4-2-3-5-20(18)16-21/h2-11,16-17H,12-15H2,1H3
2 InChIKey InChI 1.03 CIIVUDIZZJLXCN-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 n4nc(c2cc1ccccc1cc2)c(c3ccncc3)cc4N5CCN(C)CC5
4 SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4
5 SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2cc(c(nn2)c3ccc4ccccc4c3)c5ccncc5
6 Canonical SMILES CACTVS 3.385 CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccc5ccccc5c4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CN1CCN(CC1)c2cc(c(nn2)c3ccc4ccccc4c3)c5ccncc5