data_P74 # _chem_comp.id P74 _chem_comp.name "TERT-BUTYL [3-(3-{[4-(DIETHYLAMINO)PIPERIDIN-1-YL]METHYL}-4-HYDROXY-5-IODOPHENYL)PROP-2-YN-1-YL]CARBAMATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H36 I N3 O3" _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 541.465 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P74 _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 4AGO _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 P74 C01 C01 C 0 1 Y N N 124.753 102.692 -45.215 -0.702 1.503 -0.298 C01 P74 1 P74 C04 C04 C 0 1 N N N 124.808 101.654 -46.190 -2.095 1.390 0.014 C04 P74 2 P74 C05 C05 C 0 1 N N N 124.878 100.784 -47.011 -3.237 1.298 0.271 C05 P74 3 P74 C06 C06 C 0 1 N N N 124.967 99.718 -48.006 -4.669 1.182 0.592 C06 P74 4 P74 N N N 0 1 N N N 124.830 100.315 -49.310 -5.202 -0.052 0.010 N P74 5 P74 C1 C1 C 0 1 Y N N 124.261 105.030 -44.797 1.271 0.622 -1.347 C1 P74 6 P74 N1 N1 N 0 1 N N N 124.333 107.526 -44.608 2.694 -1.346 -1.258 N1 P74 7 P74 O1 O1 O 0 1 N N N 124.550 105.917 -42.574 3.315 1.827 -1.201 O1 P74 8 P74 C02 C02 C 0 1 Y N N 125.119 102.486 -43.879 0.029 2.604 0.152 C02 P74 9 P74 C2 C2 C 0 1 N N N 123.788 106.352 -45.344 1.953 -0.451 -2.157 C2 P74 10 P74 N2 N2 N 0 1 N N N 125.914 111.240 -43.294 4.330 -4.606 0.858 N2 P74 11 P74 C03 C03 C 0 1 N N N 123.395 108.696 -44.637 3.559 -2.257 -2.018 C03 P74 12 P74 C3 C3 C 0 1 Y N N 124.335 103.950 -45.674 -0.071 0.510 -1.048 C3 P74 13 P74 C4 C4 C 0 1 Y N N 125.030 103.591 -43.020 1.370 2.709 -0.152 C4 P74 14 P74 C7 C7 C 0 1 Y N N 124.611 104.866 -43.432 1.993 1.720 -0.904 C7 P74 15 P74 C8 C8 C 0 1 N N N 123.977 109.758 -43.728 4.420 -3.071 -1.050 C8 P74 16 P74 C10 C10 C 0 1 N N N 125.334 110.199 -44.262 3.510 -3.868 -0.111 C10 P74 17 P74 C11 C11 C 0 1 N N N 127.437 111.391 -43.404 3.487 -5.383 1.777 C11 P74 18 P74 C12 C12 C 0 1 N N N 127.803 112.779 -42.913 4.325 -5.844 2.972 C12 P74 19 P74 C13 C13 C 0 1 N N N 125.233 112.599 -43.240 5.301 -5.472 0.176 C13 P74 20 P74 C14 C14 C 0 1 N N N 124.186 112.710 -42.144 4.562 -6.418 -0.773 C14 P74 21 P74 C15 C15 C 0 1 N N N 126.312 109.015 -44.316 2.585 -2.900 0.633 C15 P74 22 P74 C16 C16 C 0 1 N N N 125.685 107.896 -45.130 1.778 -2.090 -0.384 C16 P74 23 P74 I2 I2 I 0 1 N N N 125.540 103.367 -40.965 2.469 4.360 0.522 I2 P74 24 P74 C07 C07 C 0 1 N N N 123.606 100.629 -49.818 -6.501 -0.370 0.176 C07 P74 25 P74 O01 O01 O 0 1 N N N 123.782 101.435 -50.897 -6.990 -1.504 -0.359 O01 P74 26 P74 C08 C08 C 0 1 N N N 122.669 102.184 -51.461 -8.399 -1.782 -0.139 C08 P74 27 P74 C09 C09 C 0 1 N N N 123.309 103.111 -52.505 -9.240 -0.650 -0.733 C09 P74 28 P74 C17 C17 C 0 1 N N N 121.977 103.058 -50.408 -8.769 -3.103 -0.817 C17 P74 29 P74 C C C 0 1 N N N 121.686 101.239 -52.165 -8.670 -1.885 1.363 C P74 30 P74 O O O 0 1 N N N 122.543 100.274 -49.337 -7.230 0.368 0.809 O P74 31 P74 H02 H02 H 0 1 N N N 125.454 101.522 -43.527 -0.455 3.373 0.736 H02 P74 32 P74 H3 H3 H 0 1 N N N 124.069 104.082 -46.712 -0.632 -0.346 -1.394 H3 P74 33 P74 H061 H061 H 0 0 N N N 125.941 99.213 -47.927 -4.798 1.159 1.674 H061 P74 34 P74 H062 H062 H 0 0 N N N 124.161 98.987 -47.843 -5.204 2.038 0.181 H062 P74 35 P74 H H H 0 1 N N N 125.649 100.502 -49.852 -4.619 -0.641 -0.495 H P74 36 P74 H21C H21C H 0 0 N N N 124.099 106.425 -46.397 1.205 -1.024 -2.705 H21C P74 37 P74 H22C H22C H 0 0 N N N 122.690 106.382 -45.283 2.645 0.011 -2.861 H22C P74 38 P74 H031 H031 H 0 0 N N N 123.308 109.084 -45.663 2.944 -2.932 -2.612 H031 P74 39 P74 H032 H032 H 0 0 N N N 122.402 108.392 -44.274 4.205 -1.678 -2.679 H032 P74 40 P74 H161 H161 H 0 0 N N N 126.339 107.013 -45.085 1.129 -1.390 0.142 H161 P74 41 P74 H162 H162 H 0 0 N N N 125.586 108.227 -46.174 1.170 -2.766 -0.986 H162 P74 42 P74 H1 H1 H 0 1 N N N 124.816 105.634 -41.707 3.495 2.291 -2.030 H1 P74 43 P74 H10 H10 H 0 1 N N N 125.222 110.639 -45.264 2.912 -4.570 -0.692 H10 P74 44 P74 H111 H111 H 0 0 N N N 127.934 110.631 -42.783 2.664 -4.761 2.129 H111 P74 45 P74 H112 H112 H 0 0 N N N 127.750 111.270 -44.452 3.088 -6.253 1.256 H112 P74 46 P74 H131 H131 H 0 0 N N N 126.001 113.367 -43.066 5.997 -4.857 -0.394 H131 P74 47 P74 H132 H132 H 0 0 N N N 124.744 112.782 -44.208 5.851 -6.054 0.914 H132 P74 48 P74 H81C H81C H 0 0 N N N 123.298 110.623 -43.694 5.051 -3.758 -1.614 H81C P74 49 P74 H82C H82C H 0 0 N N N 124.098 109.347 -42.715 5.046 -2.398 -0.465 H82C P74 50 P74 H151 H151 H 0 0 N N N 127.252 109.334 -44.789 1.905 -3.464 1.271 H151 P74 51 P74 H152 H152 H 0 0 N N N 126.518 108.659 -43.296 3.182 -2.224 1.244 H152 P74 52 P74 H121 H121 H 0 0 N N N 128.892 112.917 -42.980 4.781 -4.978 3.451 H121 P74 53 P74 H122 H122 H 0 0 N N N 127.299 113.533 -43.536 3.684 -6.360 3.687 H122 P74 54 P74 H123 H123 H 0 0 N N N 127.483 112.894 -41.867 5.106 -6.522 2.628 H123 P74 55 P74 H141 H141 H 0 0 N N N 123.738 113.714 -42.165 3.908 -7.073 -0.197 H141 P74 56 P74 H142 H142 H 0 0 N N N 123.402 111.955 -42.308 3.965 -5.835 -1.475 H142 P74 57 P74 H143 H143 H 0 0 N N N 124.660 112.540 -41.166 5.286 -7.019 -1.323 H143 P74 58 P74 H091 H091 H 0 0 N N N 122.528 103.719 -52.984 -9.047 -0.577 -1.803 H091 P74 59 P74 H092 H092 H 0 0 N N N 124.037 103.772 -52.011 -10.297 -0.859 -0.568 H092 P74 60 P74 H093 H093 H 0 0 N N N 123.821 102.506 -53.267 -8.976 0.291 -0.250 H093 P74 61 P74 H171 H171 H 0 0 N N N 121.145 103.605 -50.875 -8.170 -3.909 -0.394 H171 P74 62 P74 H172 H172 H 0 0 N N N 121.589 102.420 -49.600 -9.826 -3.311 -0.652 H172 P74 63 P74 H173 H173 H 0 0 N N N 122.701 103.775 -49.994 -8.576 -3.029 -1.887 H173 P74 64 P74 HC1 HC1 H 0 1 N N N 120.853 101.822 -52.584 -8.406 -0.944 1.845 HC1 P74 65 P74 HC2 HC2 H 0 1 N N N 122.206 100.707 -52.976 -9.727 -2.094 1.528 HC2 P74 66 P74 HC3 HC3 H 0 1 N N N 121.295 100.510 -51.440 -8.071 -2.691 1.786 HC3 P74 67 # 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 P74 C01 C04 SING N N 1 P74 C01 C02 SING Y N 2 P74 C01 C3 DOUB Y N 3 P74 C04 C05 TRIP N N 4 P74 C05 C06 SING N N 5 P74 C06 N SING N N 6 P74 N C07 SING N N 7 P74 C1 C2 SING N N 8 P74 C1 C3 SING Y N 9 P74 C1 C7 DOUB Y N 10 P74 N1 C2 SING N N 11 P74 N1 C03 SING N N 12 P74 N1 C16 SING N N 13 P74 O1 C7 SING N N 14 P74 C02 C4 DOUB Y N 15 P74 N2 C10 SING N N 16 P74 N2 C11 SING N N 17 P74 N2 C13 SING N N 18 P74 C03 C8 SING N N 19 P74 C4 C7 SING Y N 20 P74 C4 I2 SING N N 21 P74 C8 C10 SING N N 22 P74 C10 C15 SING N N 23 P74 C11 C12 SING N N 24 P74 C13 C14 SING N N 25 P74 C15 C16 SING N N 26 P74 C07 O01 SING N N 27 P74 C07 O DOUB N N 28 P74 O01 C08 SING N N 29 P74 C08 C09 SING N N 30 P74 C08 C17 SING N N 31 P74 C08 C SING N N 32 P74 C02 H02 SING N N 33 P74 C3 H3 SING N N 34 P74 C06 H061 SING N N 35 P74 C06 H062 SING N N 36 P74 N H SING N N 37 P74 C2 H21C SING N N 38 P74 C2 H22C SING N N 39 P74 C03 H031 SING N N 40 P74 C03 H032 SING N N 41 P74 C16 H161 SING N N 42 P74 C16 H162 SING N N 43 P74 O1 H1 SING N N 44 P74 C10 H10 SING N N 45 P74 C11 H111 SING N N 46 P74 C11 H112 SING N N 47 P74 C13 H131 SING N N 48 P74 C13 H132 SING N N 49 P74 C8 H81C SING N N 50 P74 C8 H82C SING N N 51 P74 C15 H151 SING N N 52 P74 C15 H152 SING N N 53 P74 C12 H121 SING N N 54 P74 C12 H122 SING N N 55 P74 C12 H123 SING N N 56 P74 C14 H141 SING N N 57 P74 C14 H142 SING N N 58 P74 C14 H143 SING N N 59 P74 C09 H091 SING N N 60 P74 C09 H092 SING N N 61 P74 C09 H093 SING N N 62 P74 C17 H171 SING N N 63 P74 C17 H172 SING N N 64 P74 C17 H173 SING N N 65 P74 C HC1 SING N N 66 P74 C HC2 SING N N 67 P74 C HC3 SING N N 68 # 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 P74 SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NCC#Cc1cc(c(O)c(I)c1)CN2CCC(N(CC)CC)CC2" P74 InChI InChI 1.03 "InChI=1S/C24H36IN3O3/c1-6-28(7-2)20-10-13-27(14-11-20)17-19-15-18(16-21(25)22(19)29)9-8-12-26-23(30)31-24(3,4)5/h15-16,20,29H,6-7,10-14,17H2,1-5H3,(H,26,30)" P74 InChIKey InChI 1.03 FCYRMDPXMJYHRX-UHFFFAOYSA-N P74 SMILES_CANONICAL CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C" P74 SMILES CACTVS 3.385 "CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNC(=O)OC(C)(C)C" P74 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C" P74 SMILES "OpenEye OEToolkits" 1.9.2 "CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C" # 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 P74 "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl [3-(3-{[4-(diethylamino)piperidin-1-yl]methyl}-4-hydroxy-5-iodophenyl)prop-2-yn-1-yl]carbamate" P74 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[3-[3-[[4-(diethylamino)piperidin-1-yl]methyl]-5-iodanyl-4-oxidanyl-phenyl]prop-2-ynyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P74 "Create component" 2012-01-30 EBI P74 "Modify descriptor" 2014-09-05 RCSB #