Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : 0MP    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C28H38FN3O3/c1-18(33)32-23(13-19-6-8-21(29)9-7-19)25(34)17-30-24-15-28(10-5-11-28)35-26-22(24)12-20(16-31-26)14-27(2,3)4/h6-9,12,16,23-25,30,34H,5,10-11,13-15,17H2,1-4H3,(H,32,33)/t23-,24-,25+/m0/s1
2 InChIKey InChI 1.03 FBJQDUYQPYABBR-CCDWMCETSA-N
3 SMILES CACTVS 3.370 CC(=O)N[CH](Cc1ccc(F)cc1)[CH](O)CN[CH]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24
4 SMILES OpenEye OEToolkits 1.7.6 CC(=O)NC(Cc1ccc(cc1)F)C(CNC2CC3(CCC3)Oc4c2cc(cn4)CC(C)(C)C)O
5 Canonical SMILES CACTVS 3.370 CC(=O)N[C@@H](Cc1ccc(F)cc1)[C@H](O)CN[C@H]2CC3(CCC3)Oc4ncc(CC(C)(C)C)cc24
6 Canonical SMILES OpenEye OEToolkits 1.7.6 CC(=O)N[C@@H](Cc1ccc(cc1)F)[C@@H](CN[C@H]2CC3(CCC3)Oc4c2cc(cn4)CC(C)(C)C)O