Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : B5K    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C23H21ClF3N3O4/c1-23(2,3)29-21(32)20(30(10-31)9-11-6-14(25)18(27)15(26)7-11)17-13-5-4-12(24)8-16(13)28-19(17)22(33)34/h4-8,10,20,28H,9H2,1-3H3,(H,29,32)(H,33,34)/t20-/m1/s1
2 InChIKey InChI 1.03 FZINKXKQKUDBDP-HXUWFJFHSA-N
3 SMILES CACTVS 3.385 CC(C)(C)NC(=O)[CH](N(Cc1cc(F)c(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
4 SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3cc(c(c(c3)F)F)F)C=O
5 Canonical SMILES CACTVS 3.385 CC(C)(C)NC(=O)[C@H](N(Cc1cc(F)c(F)c(F)c1)C=O)c2c([nH]c3cc(Cl)ccc23)C(O)=O
6 Canonical SMILES OpenEye OEToolkits 2.0.6 CC(C)(C)NC(=O)[C@@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3cc(c(c(c3)F)F)F)C=O