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 #