data_P96
# 
_chem_comp.id                                    P96 
_chem_comp.name                                  "2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 I N3 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                        517.446 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P96 
_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        4AGQ 
_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 
P96 C    C    C 0 1 Y N N 124.143 101.041 -50.038 6.962  3.073  -0.614 C    P96 1  
P96 N    N    N 0 1 N N N 124.277 99.103  -48.543 5.440  1.250  -0.181 N    P96 2  
P96 C01  C01  C 0 1 Y N N 124.953 102.615 -45.218 1.315  -1.140 -0.365 C01  P96 3  
P96 C1   C1   C 0 1 Y N N 124.360 104.948 -44.835 -0.817 -0.659 -1.361 C1   P96 4  
P96 N1   N1   N 0 1 N N N 124.444 107.474 -44.642 -2.583 1.006  -1.244 N1   P96 5  
P96 O1   O1   O 0 1 N N N 124.536 105.870 -42.634 -2.591 -2.227 -1.147 O1   P96 6  
P96 C02  C02  C 0 1 Y N N 125.271 102.460 -43.862 0.820  -2.356 0.109  C02  P96 7  
P96 C2   C2   C 0 1 N N N 123.864 106.270 -45.363 -1.711 0.255  -2.158 C2   P96 8  
P96 N2   N2   N 0 1 N N N 126.047 111.449 -44.121 -4.746 3.925  0.896  N2   P96 9  
P96 C03  C03  C 0 1 N N N 123.475 108.624 -44.660 -3.625 1.727  -1.985 C03  P96 10 
P96 C3   C3   C 0 1 Y N N 124.506 103.854 -45.700 0.487  -0.292 -1.103 C3   P96 11 
P96 C04  C04  C 0 1 N N N 125.106 101.522 -46.129 2.668  -0.760 -0.089 C04  P96 12 
P96 C4   C4   C 0 1 Y N N 125.129 103.554 -42.997 -0.485 -2.716 -0.154 C4   P96 13 
P96 C05  C05  C 0 1 N N N 125.243 100.634 -46.928 3.777  -0.448 0.137  C05  P96 14 
P96 C06  C06  C 0 1 N N N 125.478 99.517  -47.851 5.168  -0.058 0.421  C06  P96 15 
P96 C07  C07  C 0 1 Y N N 123.595 99.897  -49.446 6.702  1.832  -0.045 C07  P96 16 
P96 C7   C7   C 0 1 Y N N 124.673 104.785 -43.481 -1.306 -1.869 -0.890 C7   P96 17 
P96 C08  C08  C 0 1 Y N N 122.285 99.546  -49.793 7.701  1.172  0.660  C08  P96 18 
P96 C8   C8   C 0 1 N N N 124.090 109.816 -43.942 -4.598 2.377  -0.998 C8   P96 19 
P96 C09  C09  C 0 1 Y N N 121.546 100.311 -50.701 8.948  1.751  0.792  C09  P96 20 
P96 C10  C10  C 0 1 N N N 125.426 110.136 -44.604 -3.829 3.342  -0.092 C10  P96 21 
P96 C12  C12  C 0 1 N N N 124.708 112.960 -42.647 -5.362 5.650  -0.729 C12  P96 22 
P96 C13  C13  C 0 1 N N N 126.810 111.334 -42.813 -4.041 4.858  1.784  C13  P96 23 
P96 C14  C14  C 0 1 N N N 127.857 112.435 -42.722 -4.962 5.261  2.937  C14  P96 24 
P96 C15  C15  C 0 1 N N N 126.396 108.972 -44.397 -2.718 2.576  0.632  C15  P96 25 
P96 C16  C16  C 0 1 N N N 125.827 107.781 -45.147 -1.800 1.920  -0.403 C16  P96 26 
P96 C17  C17  C 0 1 Y N N 122.110 101.443 -51.277 9.203  2.985  0.224  C17  P96 27 
P96 C18  C18  C 0 1 Y N N 123.410 101.812 -50.947 8.212  3.645  -0.479 C18  P96 28 
P96 I2   I2   I 0 1 N N N 125.571 103.395 -40.931 -1.231 -4.540 0.555  I2   P96 29 
P96 C11  C11  C 0 1 N N N 125.046 112.610 -44.086 -5.882 4.583  0.236  C11  P96 30 
P96 H    H    H 0 1 N N N 125.152 101.334 -49.788 6.189  3.586  -1.167 H    P96 31 
P96 H18  H18  H 0 1 N N N 123.852 102.691 -51.391 8.414  4.609  -0.921 H18  P96 32 
P96 HA   HA   H 0 1 N N N 124.524 98.273  -49.044 4.744  1.712  -0.673 HA   P96 33 
P96 H061 H061 H 0 0 N N N 125.866 98.662  -47.278 5.847  -0.799 -0.001 H061 P96 34 
P96 H062 H062 H 0 0 N N N 126.225 99.828  -48.597 5.316  0.000  1.499  H062 P96 35 
P96 H02  H02  H 0 1 N N N 125.621 101.509 -43.488 1.457  -3.014 0.680  H02  P96 36 
P96 H3   H3   H 0 1 N N N 124.272 103.967 -46.748 0.867  0.649  -1.470 H3   P96 37 
P96 H21C H21C H 0 0 N N N 124.132 106.341 -46.428 -1.100 0.952  -2.732 H21C P96 38 
P96 H22C H22C H 0 0 N N N 122.769 106.297 -45.258 -2.323 -0.337 -2.839 H22C P96 39 
P96 H031 H031 H 0 0 N N N 123.251 108.899 -45.701 -3.165 2.499  -2.602 H031 P96 40 
P96 H032 H032 H 0 0 N N N 122.546 108.329 -44.151 -4.168 1.028  -2.622 H032 P96 41 
P96 H161 H161 H 0 0 N N N 126.476 106.907 -44.990 -1.016 1.362  0.109  H161 P96 42 
P96 H162 H162 H 0 0 N N N 125.780 108.014 -46.221 -1.348 2.691  -1.027 H162 P96 43 
P96 H1   H1   H 0 1 N N N 124.781 105.617 -41.752 -2.704 -2.727 -1.967 H1   P96 44 
P96 H10  H10  H 0 1 N N N 125.248 110.231 -45.685 -3.390 4.137  -0.695 H10  P96 45 
P96 H131 H131 H 0 0 N N N 126.107 111.429 -41.972 -3.148 4.376  2.183  H131 P96 46 
P96 H132 H132 H 0 0 N N N 127.307 110.354 -42.766 -3.752 5.747  1.222  H132 P96 47 
P96 H111 H111 H 0 0 N N N 125.488 113.488 -44.580 -6.459 3.843  -0.318 H111 P96 48 
P96 H112 H112 H 0 0 N N N 124.128 112.315 -44.615 -6.517 5.051  0.987  H112 P96 49 
P96 H81C H81C H 0 0 N N N 123.419 110.684 -44.020 -5.363 2.925  -1.548 H81C P96 50 
P96 H82C H82C H 0 0 N N N 124.250 109.570 -42.882 -5.069 1.605  -0.390 H82C P96 51 
P96 H08  H08  H 0 1 N N N 121.837 98.668  -49.351 7.502  0.208  1.104  H08  P96 52 
P96 H09  H09  H 0 1 N N N 120.537 100.022 -50.955 9.725  1.238  1.340  H09  P96 53 
P96 H17  H17  H 0 1 N N N 121.541 102.034 -51.979 10.180 3.435  0.329  H17  P96 54 
P96 H151 H151 H 0 0 N N N 127.388 109.231 -44.796 -2.140 3.266  1.246  H151 P96 55 
P96 H152 H152 H 0 0 N N N 126.482 108.738 -43.326 -3.160 1.806  1.265  H152 P96 56 
P96 H121 H121 H 0 0 N N N 123.990 113.793 -42.631 -4.709 6.339  -0.193 H121 P96 57 
P96 H122 H122 H 0 0 N N N 124.264 112.084 -42.151 -4.803 5.171  -1.533 H122 P96 58 
P96 H123 H123 H 0 0 N N N 125.625 113.256 -42.117 -6.203 6.201  -1.150 H123 P96 59 
P96 H141 H141 H 0 0 N N N 128.404 112.344 -41.772 -5.805 5.830  2.547  H141 P96 60 
P96 H142 H142 H 0 0 N N N 128.562 112.341 -43.561 -5.329 4.365  3.438  H142 P96 61 
P96 H143 H143 H 0 0 N N N 127.362 113.416 -42.767 -4.408 5.873  3.648  H143 P96 62 
# 
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 
P96 C   C07  SING Y N 1  
P96 C   C18  DOUB Y N 2  
P96 N   C06  SING N N 3  
P96 N   C07  SING N N 4  
P96 C01 C02  SING Y N 5  
P96 C01 C3   DOUB Y N 6  
P96 C01 C04  SING N N 7  
P96 C1  C2   SING N N 8  
P96 C1  C3   SING Y N 9  
P96 C1  C7   DOUB Y N 10 
P96 N1  C2   SING N N 11 
P96 N1  C03  SING N N 12 
P96 N1  C16  SING N N 13 
P96 O1  C7   SING N N 14 
P96 C02 C4   DOUB Y N 15 
P96 N2  C10  SING N N 16 
P96 N2  C13  SING N N 17 
P96 N2  C11  SING N N 18 
P96 C03 C8   SING N N 19 
P96 C04 C05  TRIP N N 20 
P96 C4  C7   SING Y N 21 
P96 C4  I2   SING N N 22 
P96 C05 C06  SING N N 23 
P96 C07 C08  DOUB Y N 24 
P96 C08 C09  SING Y N 25 
P96 C8  C10  SING N N 26 
P96 C09 C17  DOUB Y N 27 
P96 C10 C15  SING N N 28 
P96 C12 C11  SING N N 29 
P96 C13 C14  SING N N 30 
P96 C15 C16  SING N N 31 
P96 C17 C18  SING Y N 32 
P96 C   H    SING N N 33 
P96 C18 H18  SING N N 34 
P96 N   HA   SING N N 35 
P96 C06 H061 SING N N 36 
P96 C06 H062 SING N N 37 
P96 C02 H02  SING N N 38 
P96 C3  H3   SING N N 39 
P96 C2  H21C SING N N 40 
P96 C2  H22C SING N N 41 
P96 C03 H031 SING N N 42 
P96 C03 H032 SING N N 43 
P96 C16 H161 SING N N 44 
P96 C16 H162 SING N N 45 
P96 O1  H1   SING N N 46 
P96 C10 H10  SING N N 47 
P96 C13 H131 SING N N 48 
P96 C13 H132 SING N N 49 
P96 C11 H111 SING N N 50 
P96 C11 H112 SING N N 51 
P96 C8  H81C SING N N 52 
P96 C8  H82C SING N N 53 
P96 C08 H08  SING N N 54 
P96 C09 H09  SING N N 55 
P96 C17 H17  SING N N 56 
P96 C15 H151 SING N N 57 
P96 C15 H152 SING N N 58 
P96 C12 H121 SING N N 59 
P96 C12 H122 SING N N 60 
P96 C12 H123 SING N N 61 
P96 C14 H141 SING N N 62 
P96 C14 H142 SING N N 63 
P96 C14 H143 SING N N 64 
# 
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 
P96 SMILES           ACDLabs              12.01 "Ic2c(O)c(cc(C#CCNc1ccccc1)c2)CN3CCC(N(CC)CC)CC3"                                                                                                                
P96 InChI            InChI                1.03  "InChI=1S/C25H32IN3O/c1-3-29(4-2)23-12-15-28(16-13-23)19-21-17-20(18-24(26)25(21)30)9-8-14-27-22-10-6-5-7-11-22/h5-7,10-11,17-18,23,27,30H,3-4,12-16,19H2,1-2H3" 
P96 InChIKey         InChI                1.03  IZUZDXSTWPMHFT-UHFFFAOYSA-N                                                                                                                                      
P96 SMILES_CANONICAL CACTVS               3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3"                                                                                                                  
P96 SMILES           CACTVS               3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3"                                                                                                                  
P96 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3"                                                                                                                  
P96 SMILES           "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3"                                                                                                                  
# 
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 
P96 "SYSTEMATIC NAME" ACDLabs              12.01 "2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol" 
P96 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodanyl-4-(3-phenylazanylprop-1-ynyl)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 
P96 "Create component"  2012-01-30 EBI  
P96 "Modify descriptor" 2014-09-05 RCSB 
# 
