Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 9N7    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C31H26F2N4O3S/c32-23-16-25-26(17-24(23)33)37(28(36-25)19-6-8-20(9-7-19)30-34-14-15-41-30)27(18-4-2-1-3-5-18)29(38)35-22-12-10-21(11-13-22)31(39)40/h6-18,27H,1-5H2,(H,35,38)(H,39,40)/t27-/m0/s1
2 InChIKey InChI 1.03 DUGIQUVAQZHWSE-MHZLTWQESA-N
3 SMILES ACDLabs 12.01 n1(c4cc(F)c(cc4nc1c2ccc(cc2)c3nccs3)F)C(C(=O)Nc5ccc(cc5)C(O)=O)C6CCCCC6
4 SMILES CACTVS 3.385 OC(=O)c1ccc(NC(=O)[CH](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1
5 SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc3cc(c(cc3n2C(C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)c6nccs6
6 Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(cc5)c6sccn6)cc1
7 Canonical SMILES OpenEye OEToolkits 2.0.6 c1cc(ccc1c2nc3cc(c(cc3n2[C@@H](C4CCCCC4)C(=O)Nc5ccc(cc5)C(=O)O)F)F)c6nccs6