Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 6Q4    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H38F3N7O2/c1-17(2)33-25(39)21-6-5-7-23(21)35-24-22(28(29,30)31)16-32-27(36-24)34-19-10-8-18(9-11-19)26(40)38(4)20-12-14-37(3)15-13-20/h8-11,16-17,20-21,23H,5-7,12-15H2,1-4H3,(H,33,39)(H2,32,34,35,36)/t21-,23+/m0/s1
2 InChIKey InChI 1.03 JYFHHSWWLYUOIG-JTHBVZDNSA-N
3 SMILES ACDLabs 12.01 c1(c(C(F)(F)F)cnc(n1)Nc2ccc(cc2)C(N(C)C3CCN(CC3)C)=O)NC4CCCC4C(=O)NC(C)C
4 SMILES CACTVS 3.385 CC(C)NC(=O)[CH]1CCC[CH]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F
5 SMILES OpenEye OEToolkits 2.0.4 CC(C)NC(=O)C1CCCC1Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)N(C)C4CCN(CC4)C)C(F)(F)F
6 Canonical SMILES CACTVS 3.385 CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2nc(Nc3ccc(cc3)C(=O)N(C)C4CCN(C)CC4)ncc2C(F)(F)F
7 Canonical SMILES OpenEye OEToolkits 2.0.4 CC(C)NC(=O)[C@H]1CCC[C@H]1Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)N(C)C4CCN(CC4)C)C(F)(F)F