Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 390    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C24H20Cl2FN5O2/c1-13-10-29-24(31-19-6-5-17(27)9-18(19)26)32-22(13)15-8-20(28-11-15)23(34)30-21(12-33)14-3-2-4-16(25)7-14/h2-11,21,28,33H,12H2,1H3,(H,30,34)(H,29,31,32)/t21-/m1/s1
2 InChIKey InChI 1.03 WUTVMXLIGHTZJC-OAQYLSRUSA-N
3 SMILES ACDLabs 12.01 Clc1cccc(c1)C(NC(=O)c4cc(c2nc(ncc2C)Nc3ccc(F)cc3Cl)cn4)CO
4 SMILES CACTVS 3.385 Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[CH](CO)c4cccc(Cl)c4
5 SMILES OpenEye OEToolkits 1.7.6 Cc1cnc(nc1c2cc([nH]c2)C(=O)NC(CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F
6 Canonical SMILES CACTVS 3.385 Cc1cnc(Nc2ccc(F)cc2Cl)nc1c3c[nH]c(c3)C(=O)N[C@H](CO)c4cccc(Cl)c4
7 Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cnc(nc1c2cc([nH]c2)C(=O)N[C@H](CO)c3cccc(c3)Cl)Nc4ccc(cc4Cl)F