data_P84
# 
_chem_comp.id                                    P84 
_chem_comp.name                                  "2,4-BIS(IODANYL)-6-[[METHYL-(1-METHYLPIPERIDIN-4-YL)AMINO]METHYL]PHENOL" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 I2 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-01-30 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        486.130 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P84 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        4AGL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
P84 C1   C1   C 0 1 Y N N 124.461 105.107 -45.040 0.501  0.085  0.638  C1   P84 1  
P84 C2   C2   C 0 1 Y N N 124.810 104.933 -43.693 -0.159 -1.124 0.477  C2   P84 2  
P84 C3   C3   C 0 1 Y N N 125.116 103.661 -43.202 -1.509 -1.138 0.153  C3   P84 3  
P84 C4   C4   C 0 1 N N N 124.099 106.472 -45.600 1.967  0.103  0.988  C4   P84 4  
P84 N5   N5   N 0 1 N N N 124.805 107.588 -44.945 2.763  -0.128 -0.225 N5   P84 5  
P84 C6   C6   C 0 1 Y N N 125.081 102.538 -44.036 -2.191 0.053  -0.007 C6   P84 6  
P84 C8   C8   C 0 1 Y N N 124.420 103.970 -45.871 -0.184 1.273  0.472  C8   P84 7  
P84 C9   C9   C 0 1 N N N 126.221 107.735 -45.354 2.616  0.986  -1.171 C9   P84 8  
P84 C10  C10  C 0 1 Y N N 124.734 102.700 -45.378 -1.531 1.258  0.155  C10  P84 9  
P84 I15  I15  I 0 1 N N N 125.644 103.438 -41.182 -2.510 -2.961 -0.092 I15  P84 10 
P84 O16  O16  O 0 1 N N N 124.842 106.032 -42.872 0.515  -2.294 0.634  O16  P84 11 
P84 I17  I17  I 0 1 N N N 124.649 101.060 -46.674 -2.569 3.061  -0.089 I17  P84 12 
P84 C11  C11  C 0 1 N N N ?       ?       ?       6.255  0.701  1.002  C11  P84 13 
P84 C12  C12  C 0 1 N N N ?       ?       ?       6.431  -0.886 -0.820 C12  P84 14 
P84 C13  C13  C 0 1 N N N ?       ?       ?       4.950  -0.712 -1.163 C13  P84 15 
P84 C14  C14  C 0 1 N N N 124.058 108.847 -45.092 4.176  -0.353 0.108  C14  P84 16 
P84 N6   N6   N 0 1 N N N ?       ?       ?       6.952  0.361  -0.245 N6   P84 17 
P84 C15  C15  C 0 1 N N N ?       ?       ?       4.769  0.922  0.714  C15  P84 18 
P84 C16  C16  C 0 1 N N N ?       ?       ?       8.403  0.277  -0.032 C16  P84 19 
P84 H41C H41C H 0 0 N N N 124.348 106.485 -46.671 2.227  1.072  1.414  H41C P84 20 
P84 H42C H42C H 0 0 N N N 123.017 106.623 -45.473 2.176  -0.682 1.715  H42C P84 21 
P84 H8   H8   H 0 1 N N N 124.141 104.082 -46.908 0.330  2.214  0.597  H8   P84 22 
P84 H16  H16  H 0 1 N N N 125.092 105.766 -41.995 0.504  -2.635 1.539  H16  P84 23 
P84 H6   H6   H 0 1 N N N 125.319 101.559 -43.647 -3.242 0.044  -0.259 H6   P84 24 
P84 H91C H91C H 0 0 N N N 126.671 108.586 -44.821 2.955  1.909  -0.700 H91C P84 25 
P84 H92C H92C H 0 0 N N N 126.771 106.815 -45.106 3.216  0.790  -2.059 H92C P84 26 
P84 H93C H93C H 0 0 N N N 126.273 107.913 -46.438 1.569  1.087  -1.454 H93C P84 27 
P84 H141 H141 H 0 0 N N N ?       ?       ?       4.255  -1.170 0.826  H141 P84 28 
P84 H111 H111 H 0 0 N N N ?       ?       ?       6.369  -0.115 1.716  H111 P84 29 
P84 H112 H112 H 0 0 N N N ?       ?       ?       6.684  1.612  1.421  H112 P84 30 
P84 H131 H131 H 0 0 N N N ?       ?       ?       4.837  0.086  -1.896 H131 P84 31 
P84 H132 H132 H 0 0 N N N ?       ?       ?       4.560  -1.643 -1.576 H132 P84 32 
P84 H121 H121 H 0 0 N N N ?       ?       ?       6.545  -1.695 -0.098 H121 P84 33 
P84 H122 H122 H 0 0 N N N ?       ?       ?       6.988  -1.128 -1.726 H122 P84 34 
P84 H151 H151 H 0 0 N N N ?       ?       ?       4.249  1.159  1.643  H151 P84 35 
P84 H152 H152 H 0 0 N N N ?       ?       ?       4.653  1.747  0.011  H152 P84 36 
P84 H161 H161 H 0 0 N N N ?       ?       ?       8.617  -0.493 0.710  H161 P84 37 
P84 H162 H162 H 0 0 N N N ?       ?       ?       8.894  0.023  -0.971 H162 P84 38 
P84 H163 H163 H 0 0 N N N ?       ?       ?       8.774  1.238  0.325  H163 P84 39 
# 
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 
P84 C1  C2   SING Y N 1  
P84 C1  C4   SING N N 2  
P84 C1  C8   DOUB Y N 3  
P84 C2  C3   DOUB Y N 4  
P84 C2  O16  SING N N 5  
P84 C3  C6   SING Y N 6  
P84 C3  I15  SING N N 7  
P84 C4  N5   SING N N 8  
P84 N5  C9   SING N N 9  
P84 N5  C14  SING N N 10 
P84 C6  C10  DOUB Y N 11 
P84 C8  C10  SING Y N 12 
P84 C10 I17  SING N N 13 
P84 C12 N6   SING N N 14 
P84 C11 N6   SING N N 15 
P84 C16 N6   SING N N 16 
P84 C13 C12  SING N N 17 
P84 C13 C14  SING N N 18 
P84 C15 C14  SING N N 19 
P84 C11 C15  SING N N 20 
P84 C4  H41C SING N N 21 
P84 C4  H42C SING N N 22 
P84 C8  H8   SING N N 23 
P84 O16 H16  SING N N 24 
P84 C6  H6   SING N N 25 
P84 C11 H111 SING N N 26 
P84 C11 H112 SING N N 27 
P84 C9  H91C SING N N 28 
P84 C9  H92C SING N N 29 
P84 C9  H93C SING N N 30 
P84 C14 H141 SING N N 31 
P84 C13 H131 SING N N 32 
P84 C13 H132 SING N N 33 
P84 C12 H121 SING N N 34 
P84 C12 H122 SING N N 35 
P84 C15 H151 SING N N 36 
P84 C15 H152 SING N N 37 
P84 C16 H161 SING N N 38 
P84 C16 H162 SING N N 39 
P84 C16 H163 SING N N 40 
# 
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 
P84 SMILES           ACDLabs              12.01 "Ic1cc(c(O)c(I)c1)CN(C)C2CCN(C)CC2"                                                                     
P84 InChI            InChI                1.03  "InChI=1S/C14H20I2N2O/c1-17-5-3-12(4-6-17)18(2)9-10-7-11(15)8-13(16)14(10)19/h7-8,12,19H,3-6,9H2,1-2H3" 
P84 InChIKey         InChI                1.03  IAJFTEUXEMKNJL-UHFFFAOYSA-N                                                                             
P84 SMILES_CANONICAL CACTVS               3.385 "CN1CCC(CC1)N(C)Cc2cc(I)cc(I)c2O"                                                                       
P84 SMILES           CACTVS               3.385 "CN1CCC(CC1)N(C)Cc2cc(I)cc(I)c2O"                                                                       
P84 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCC(CC1)N(C)Cc2cc(cc(c2O)I)I"                                                                       
P84 SMILES           "OpenEye OEToolkits" 1.9.2 "CN1CCC(CC1)N(C)Cc2cc(cc(c2O)I)I"                                                                       
# 
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 
P84 "SYSTEMATIC NAME" ACDLabs              12.01 "2,4-diiodo-6-{[methyl(1-methylpiperidin-4-yl)amino]methyl}phenol"        
P84 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,4-bis(iodanyl)-6-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
P84 "Create component"   2012-01-30 EBI  
P84 "Other modification" 2012-01-30 EBI  
P84 "Other modification" 2012-01-31 EBI  
P84 "Modify descriptor"  2014-09-05 RCSB 
# 
