Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0Z1    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C22H31F3N4O3/c1-14(2)15-8-10-16(11-9-15)27-19(30)18-7-5-13-29(18)20(31)17(6-3-4-12-26)28-21(32)22(23,24)25/h8-11,14,17-18H,3-7,12-13,26H2,1-2H3,(H,27,30)(H,28,32)/p+1/t17-,18-/m0/s1
2 InChIKey InChI 1.03 BEGRGCCTDSKILY-ROUUACIJSA-O
3 SMILES ACDLabs 10.04 O=C(Nc1ccc(cc1)C(C)C)C2N(C(=O)C(NC(=O)C(F)(F)F)CCCC[NH3+])CCC2
4 SMILES CACTVS 3.341 CC(C)c1ccc(NC(=O)[CH]2CCCN2C(=O)[CH](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
5 SMILES OpenEye OEToolkits 1.5.0 CC(C)c1ccc(cc1)NC(=O)C2CCCN2C(=O)C(CCCC[NH3+])NC(=O)C(F)(F)F
6 Canonical SMILES CACTVS 3.341 CC(C)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F)cc1
7 Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)c1ccc(cc1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCC[NH3+])NC(=O)C(F)(F)F