Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : SSR    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H28FN3O2/c1-18-20(7-6-10-22(18)29)17-24-27(28(34)31-15-13-30-14-16-31)26-19(2)25(33)12-11-23(26)32(24)21-8-4-3-5-9-21/h3-12,30,33H,13-17H2,1-2H3
2 InChIKey InChI 1.03 LWFGTVRNQYOUHL-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(c3c1c(c(O)ccc1n(c2ccccc2)c3Cc4cccc(F)c4C)C)N5CCNCC5
4 SMILES CACTVS 3.370 Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5
5 SMILES OpenEye OEToolkits 1.7.0 Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5
6 Canonical SMILES CACTVS 3.370 Cc1c(F)cccc1Cc2n(c3ccccc3)c4ccc(O)c(C)c4c2C(=O)N5CCNCC5
7 Canonical SMILES OpenEye OEToolkits 1.7.0 Cc1c(cccc1F)Cc2c(c3c(c(ccc3n2c4ccccc4)O)C)C(=O)N5CCNCC5