Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : A0S    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C21H16BrFN2O3/c1-12-2-7-16-15(10-12)20(13-3-5-14(23)6-4-13)25(11-19(26)24-16)21(27)17-8-9-18(22)28-17/h2-10,20H,11H2,1H3,(H,24,26)/t20-/m1/s1
2 InChIKey InChI 1.03 IPHKQIFYQWJQAB-HXUWFJFHSA-N
3 SMILES ACDLabs 12.01 c14c(C(N(CC(=O)N1)C(c2ccc(Br)o2)=O)c3ccc(cc3)F)cc(cc4)C
4 SMILES CACTVS 3.385 Cc1ccc2NC(=O)CN([CH](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4
5 SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4ccc(cc4)F
6 Canonical SMILES CACTVS 3.385 Cc1ccc2NC(=O)CN([C@H](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4
7 Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4ccc(cc4)F