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 
# 
