Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : RL9    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.06 InChI=1S/C17H13FN2O3/c18-14-3-1-12(17(22)23)8-13(14)9-20-16(21)11-2-4-15-10(7-11)5-6-19-15/h1-8,19H,9H2,(H,20,21)(H,22,23)
2 InChIKey InChI 1.06 JKFYNJOLPXQHQS-UHFFFAOYSA-N
3 SMILES ACDLabs 12.01 O=C(O)c1cc(CNC(=O)c2cc3cc[NH]c3cc2)c(F)cc1
4 SMILES CACTVS 3.385 OC(=O)c1ccc(F)c(CNC(=O)c2ccc3[nH]ccc3c2)c1
5 SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc[nH]2)cc1C(=O)NCc3cc(ccc3F)C(=O)O
6 Canonical SMILES CACTVS 3.385 OC(=O)c1ccc(F)c(CNC(=O)c2ccc3[nH]ccc3c2)c1
7 Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc[nH]2)cc1C(=O)NCc3cc(ccc3F)C(=O)O