Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6EE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C30H30ClF6N5O4/c31-18-3-1-16(2-4-18)26(17-7-19(32)9-20(33)8-17)27(38)28(43)42-25-12-39-11-24(34)23(25)6-5-22-10-40-21(13-45-22)14-46-29(44)41-15-30(35,36)37/h1-4,7-9,11-12,21-22,26-27,40H,5-6,10,13-15,38H2,(H,41,44)(H,42,43)/t21-,22+,26-,27-/m0/s1
2 InChIKey InChI 1.03 OUUHZXOSBUCFJO-ZKBLBJRCSA-N
3 SMILES ACDLabs 12.01 C1NC(COC1CCc2c(cncc2NC(=O)C(C(c3ccc(cc3)Cl)c4cc(cc(c4)F)F)N)F)COC(=O)NCC(F)(F)F
4 SMILES CACTVS 3.385 N[CH]([CH](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[CH]4CN[CH](CO4)COC(=O)NCC(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1C(c2cc(cc(c2)F)F)C(C(=O)Nc3cncc(c3CCC4CNC(CO4)COC(=O)NCC(F)(F)F)F)N)Cl
6 Canonical SMILES CACTVS 3.385 N[C@@H]([C@@H](c1ccc(Cl)cc1)c2cc(F)cc(F)c2)C(=O)Nc3cncc(F)c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.4 c1cc(ccc1[C@@H](c2cc(cc(c2)F)F)[C@@H](C(=O)Nc3cncc(c3CC[C@@H]4CN[C@@H](CO4)COC(=O)NCC(F)(F)F)F)N)Cl