data_42F
# 
_chem_comp.id                                    42F 
_chem_comp.name                                  "methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 I N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-01-20 
_chem_comp.pdbx_modified_date                    2015-05-01 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        385.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     42F 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4XP5 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
42F O   O1  O 0 1 N N N 197.586 275.589 26.342 2.747  -1.838 0.712  O   42F 1  
42F C14 C1  C 0 1 N N N 198.689 275.957 26.745 2.276  -1.492 -0.346 C14 42F 2  
42F O1  O2  O 0 1 N N N 199.870 275.603 26.170 1.382  -2.275 -0.970 O1  42F 3  
42F C15 C2  C 0 1 N N N 200.343 274.392 26.769 1.027  -3.522 -0.316 C15 42F 4  
42F C5  C3  C 0 1 N N S 198.819 276.829 27.996 2.688  -0.180 -0.961 C5  42F 5  
42F C4  C4  C 0 1 N N R 197.730 276.428 28.983 4.217  -0.037 -0.894 C4  42F 6  
42F C3  C5  C 0 1 N N N 197.677 277.417 30.141 4.570  1.429  -1.233 C3  42F 7  
42F C2  C6  C 0 1 N N N 196.699 278.503 29.656 4.528  2.169  0.121  C2  42F 8  
42F N   N1  N 0 1 N N N 196.379 276.575 28.419 4.612  -0.188 0.531  N   42F 9  
42F C   C7  C 0 1 N N N 195.386 276.150 29.413 6.067  -0.342 0.661  C   42F 10 
42F C6  C8  C 0 1 N N S 198.654 278.305 27.675 2.048  0.974  -0.184 C6  42F 11 
42F C7  C9  C 0 1 N N N 197.237 278.555 27.219 2.619  1.021  1.236  C7  42F 12 
42F C1  C10 C 0 1 N N S 196.278 278.031 28.268 4.153  1.082  1.154  C1  42F 13 
42F C8  C11 C 0 1 Y N N 199.539 278.742 26.687 0.557  0.768  -0.117 C8  42F 14 
42F C13 C12 C 0 1 Y N N 199.082 278.893 25.383 -0.283 1.531  -0.907 C13 42F 15 
42F C12 C13 C 0 1 Y N N 199.943 279.337 24.387 -1.650 1.337  -0.850 C12 42F 16 
42F C11 C14 C 0 1 Y N N 201.264 279.639 24.691 -2.178 0.380  -0.003 C11 42F 17 
42F I   I1  I 0 1 N N N 202.536 280.311 23.165 -4.251 0.087  0.083  I   42F 18 
42F C10 C15 C 0 1 Y N N 201.722 279.494 25.998 -1.338 -0.383 0.787  C10 42F 19 
42F C9  C16 C 0 1 Y N N 200.859 279.049 26.997 0.029  -0.189 0.730  C9  42F 20 
42F H1  H1  H 0 1 N N N 201.298 274.102 26.307 0.598  -3.309 0.663  H1  42F 21 
42F H2  H2  H 0 1 N N N 200.491 274.550 27.848 0.298  -4.056 -0.925 H2  42F 22 
42F H3  H3  H 0 1 N N N 199.603 273.593 26.614 1.920  -4.136 -0.196 H3  42F 23 
42F H4  H4  H 0 1 N N N 199.805 276.662 28.454 2.363  -0.146 -2.001 H4  42F 24 
42F H5  H5  H 0 1 N N N 197.901 275.407 29.354 4.725  -0.745 -1.550 H5  42F 25 
42F H6  H6  H 0 1 N N N 197.301 276.931 31.054 5.569  1.489  -1.666 H6  42F 26 
42F H7  H7  H 0 1 N N N 198.671 277.845 30.336 3.835  1.848  -1.919 H7  42F 27 
42F H8  H8  H 0 1 N N N 197.198 279.482 29.601 5.506  2.592  0.353  H8  42F 28 
42F H9  H9  H 0 1 N N N 195.829 278.572 30.326 3.772  2.953  0.101  H9  42F 29 
42F H11 H11 H 0 1 N N N 195.442 275.059 29.545 6.563  0.538  0.253  H11 42F 30 
42F H12 H12 H 0 1 N N N 195.593 276.646 30.373 6.328  -0.451 1.714  H12 42F 31 
42F H13 H13 H 0 1 N N N 194.379 276.426 29.067 6.389  -1.228 0.114  H13 42F 32 
42F H14 H14 H 0 1 N N N 198.822 278.875 28.601 2.261  1.915  -0.692 H14 42F 33 
42F H15 H15 H 0 1 N N N 197.079 279.635 27.083 2.245  1.906  1.751  H15 42F 34 
42F H16 H16 H 0 1 N N N 197.060 278.035 26.266 2.318  0.125  1.780  H16 42F 35 
42F H17 H17 H 0 1 N N N 195.247 278.344 28.047 4.609  1.252  2.129  H17 42F 36 
42F H18 H18 H 0 1 N N N 198.054 278.664 25.143 0.130  2.278  -1.569 H18 42F 37 
42F H19 H19 H 0 1 N N N 199.584 279.448 23.374 -2.306 1.934  -1.467 H19 42F 38 
42F H20 H20 H 0 1 N N N 202.749 279.727 26.238 -1.750 -1.130 1.449  H20 42F 39 
42F H21 H21 H 0 1 N N N 201.215 278.943 28.011 0.686  -0.788 1.343  H21 42F 40 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
42F I   C11 SING N N 1  
42F C12 C11 DOUB Y N 2  
42F C12 C13 SING Y N 3  
42F C11 C10 SING Y N 4  
42F C13 C8  DOUB Y N 5  
42F C10 C9  DOUB Y N 6  
42F O1  C14 SING N N 7  
42F O1  C15 SING N N 8  
42F O   C14 DOUB N N 9  
42F C8  C9  SING Y N 10 
42F C8  C6  SING N N 11 
42F C14 C5  SING N N 12 
42F C7  C6  SING N N 13 
42F C7  C1  SING N N 14 
42F C6  C5  SING N N 15 
42F C5  C4  SING N N 16 
42F C1  N   SING N N 17 
42F C1  C2  SING N N 18 
42F N   C4  SING N N 19 
42F N   C   SING N N 20 
42F C4  C3  SING N N 21 
42F C2  C3  SING N N 22 
42F C15 H1  SING N N 23 
42F C15 H2  SING N N 24 
42F C15 H3  SING N N 25 
42F C5  H4  SING N N 26 
42F C4  H5  SING N N 27 
42F C3  H6  SING N N 28 
42F C3  H7  SING N N 29 
42F C2  H8  SING N N 30 
42F C2  H9  SING N N 31 
42F C   H11 SING N N 32 
42F C   H12 SING N N 33 
42F C   H13 SING N N 34 
42F C6  H14 SING N N 35 
42F C7  H15 SING N N 36 
42F C7  H16 SING N N 37 
42F C1  H17 SING N N 38 
42F C13 H18 SING N N 39 
42F C12 H19 SING N N 40 
42F C10 H20 SING N N 41 
42F C9  H21 SING N N 42 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
42F SMILES           ACDLabs              12.01 "Ic1ccc(cc1)C3CC2N(C)C(CC2)C3C(=O)OC"                                                                                             
42F InChI            InChI                1.03  "InChI=1S/C16H20INO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3/t12-,13+,14+,15-/m0/s1" 
42F InChIKey         InChI                1.03  SIIICDNNMDMWCI-YJNKXOJESA-N                                                                                                       
42F SMILES_CANONICAL CACTVS               3.385 "COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c3ccc(I)cc3)N2C"                                                                            
42F SMILES           CACTVS               3.385 "COC(=O)[CH]1[CH]2CC[CH](C[CH]1c3ccc(I)cc3)N2C"                                                                                   
42F SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)c3ccc(cc3)I)C(=O)OC"                                                                            
42F SMILES           "OpenEye OEToolkits" 1.9.2 "CN1C2CCC1C(C(C2)c3ccc(cc3)I)C(=O)OC"                                                                                             
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
42F "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (1R,2S,3S,5S)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate" 
42F "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl (1S,3S,4S,5R)-3-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
42F "Create component" 2015-01-20 RCSB 
42F "Initial release"  2015-05-06 RCSB 
# 
