data_OJA
# 
_chem_comp.id                                    OJA 
_chem_comp.name                                  "1-(3-(5-FLUORO-1H-INDOL-2-YL)PHENYL)PIPERIDIN-4-YL)(2-(4-ISOPROPYL-PIPERAZIN1-YL)ETHYL)-CARBAMATE" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H38 F N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-14 
_chem_comp.pdbx_modified_date                    2016-01-22 
_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                        463.633 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OJA 
_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        5FTJ 
_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 
OJA C01  C01  C 0 1 N N N 43.542 88.026  114.585 -7.446 4.229  0.288  C01  OJA 1  
OJA C02  C02  C 0 1 N N N 44.741 87.570  113.755 -7.944 2.889  0.833  C02  OJA 2  
OJA C03  C03  C 0 1 N N N 44.395 86.426  112.840 -9.437 2.990  1.150  C03  OJA 3  
OJA N04  N04  N 0 1 N N N 45.196 88.726  112.872 -7.727 1.840  -0.173 N04  OJA 4  
OJA C05  C05  C 0 1 N N N 46.445 88.313  112.204 -8.194 0.536  0.317  C05  OJA 5  
OJA C06  C06  C 0 1 N N N 47.595 88.119  113.150 -8.024 -0.511 -0.786 C06  OJA 6  
OJA N07  N07  N 0 1 N N N 47.834 89.412  113.793 -6.611 -0.576 -1.183 N07  OJA 7  
OJA C08  C08  C 0 1 N N N 48.971 89.249  114.727 -5.774 -1.052 -0.073 C08  OJA 8  
OJA C09  C09  C 0 1 N N N 49.452 90.641  114.982 -4.363 -1.345 -0.587 C09  OJA 9  
OJA N10  N10  N 0 1 N N N 50.869 90.609  115.271 -3.526 -1.821 0.523  N10  OJA 10 
OJA C11  C11  C 0 1 N N N 51.430 91.962  115.293 -2.161 -2.112 0.065  C11  OJA 11 
OJA C12  C12  C 0 1 N N N 52.383 92.259  114.150 -1.518 -3.142 0.998  C12  OJA 12 
OJA C13  C13  C 0 1 N N N 53.830 91.799  114.429 -0.076 -3.396 0.552  C13  OJA 13 
OJA N14  N14  N 0 1 N N N 54.418 92.367  115.670 0.678  -2.137 0.590  N14  OJA 14 
OJA C15  C15  C 0 1 N N N 53.404 93.022  116.507 0.107  -1.148 -0.333 C15  OJA 15 
OJA C16  C16  C 0 1 N N N 52.135 92.206  116.644 -1.329 -0.827 0.086  C16  OJA 16 
OJA C17  C17  C 0 1 Y N N 55.780 92.779  115.734 2.031  -2.355 0.316  C17  OJA 17 
OJA C18  C18  C 0 1 Y N N 56.878 92.072  115.264 2.489  -3.642 0.056  C18  OJA 18 
OJA C19  C19  C 0 1 Y N N 58.159 92.564  115.389 3.826  -3.862 -0.215 C19  OJA 19 
OJA C20  C20  C 0 1 Y N N 58.383 93.783  115.986 4.715  -2.807 -0.229 C20  OJA 20 
OJA C21  C21  C 0 1 Y N N 57.331 94.546  116.480 4.265  -1.511 0.030  C21  OJA 21 
OJA C22  C22  C 0 1 Y N N 56.073 94.003  116.334 2.915  -1.288 0.299  C22  OJA 22 
OJA C23  C23  C 0 1 Y N N 57.597 95.821  117.115 5.216  -0.379 0.015  C23  OJA 23 
OJA C24  C24  C 0 1 Y N N 58.600 96.745  116.925 6.545  -0.477 -0.237 C24  OJA 24 
OJA C25  C25  C 0 1 Y N N 58.407 97.830  117.824 7.096  0.874  -0.150 C25  OJA 25 
OJA C26  C26  C 0 1 Y N N 59.112 99.000  118.038 8.380  1.408  -0.308 C26  OJA 26 
OJA C27  C27  C 0 1 Y N N 58.661 99.863  118.999 8.577  2.763  -0.156 C27  OJA 27 
OJA F28  F28  F 0 1 N N N 59.314 100.977 119.212 9.815  3.282  -0.308 F28  OJA 28 
OJA C29  C29  C 0 1 Y N N 57.519 99.596  119.747 7.509  3.598  0.151  C29  OJA 29 
OJA C30  C30  C 0 1 Y N N 56.831 98.432  119.543 6.240  3.087  0.309  C30  OJA 30 
OJA C31  C31  C 0 1 Y N N 57.282 97.542  118.561 6.017  1.722  0.160  C31  OJA 31 
OJA N32  N32  N 0 1 Y N N 56.771 96.316  118.132 4.888  0.936  0.250  N32  OJA 32 
OJA C33  C33  C 0 1 N N N 46.686 89.788  114.617 -6.144 0.728  -1.673 C33  OJA 33 
OJA C34  C34  C 0 1 N N N 45.472 89.903  113.722 -6.313 1.775  -0.569 C34  OJA 34 
OJA H011 H011 H 0 0 N N N 43.842 88.860  115.236 -7.994 4.478  -0.621 H011 OJA 35 
OJA H012 H012 H 0 0 N N N 42.736 88.356  113.914 -7.607 5.007  1.034  H012 OJA 36 
OJA H013 H013 H 0 0 N N N 43.185 87.189  115.203 -6.382 4.157  0.062  H013 OJA 37 
OJA H02  H02  H 0 1 N N N 45.561 87.275  114.426 -7.395 2.640  1.741  H02  OJA 38 
OJA H031 H031 H 0 0 N N N 45.286 86.133  112.265 -9.985 3.239  0.242  H031 OJA 39 
OJA H032 H032 H 0 0 N N N 44.047 85.571  113.438 -9.791 2.036  1.539  H032 OJA 40 
OJA H033 H033 H 0 0 N N N 43.599 86.738  112.148 -9.598 3.769  1.896  H033 OJA 41 
OJA H051 H051 H 0 0 N N N 46.262 87.364  111.680 -7.608 0.244  1.189  H051 OJA 42 
OJA H052 H052 H 0 0 N N N 46.722 89.088  111.474 -9.246 0.607  0.593  H052 OJA 43 
OJA H341 H341 H 0 0 N N N 45.618 90.771  113.062 -5.994 2.749  -0.940 H341 OJA 44 
OJA H342 H342 H 0 0 N N N 44.594 90.073  114.362 -5.706 1.497  0.292  H342 OJA 45 
OJA H061 H061 H 0 0 N N N 47.340 87.361  113.906 -8.343 -1.485 -0.415 H061 OJA 46 
OJA H062 H062 H 0 0 N N N 48.491 87.799  112.597 -8.631 -0.233 -1.648 H062 OJA 47 
OJA H081 H081 H 0 0 N N N 48.640 88.775  115.663 -5.727 -0.286 0.701  H081 OJA 48 
OJA H082 H082 H 0 0 N N N 49.766 88.641  114.269 -6.205 -1.963 0.343  H082 OJA 49 
OJA H331 H331 H 0 0 N N N 46.511 89.018  115.383 -5.091 0.657  -1.948 H331 OJA 50 
OJA H332 H332 H 0 0 N N N 46.880 90.754  115.105 -6.729 1.020  -2.544 H332 OJA 51 
OJA H091 H091 H 0 0 N N N 49.272 91.261  114.092 -4.410 -2.111 -1.361 H091 OJA 52 
OJA H092 H092 H 0 0 N N N 48.911 91.066  115.840 -3.932 -0.434 -1.003 H092 OJA 53 
OJA H10  H10  H 0 1 N N N 51.011 90.181  116.164 -3.519 -1.155 1.281  H10  OJA 54 
OJA H11  H11  H 0 1 N N N 50.599 92.679  115.226 -2.194 -2.509 -0.949 H11  OJA 55 
OJA H121 H121 H 0 0 N N N 52.020 91.743  113.249 -1.522 -2.761 2.019  H121 OJA 56 
OJA H122 H122 H 0 0 N N N 52.389 93.345  113.973 -2.082 -4.074 0.954  H122 OJA 57 
OJA H161 H161 H 0 0 N N N 51.443 92.743  117.309 -1.758 -0.104 -0.608 H161 OJA 58 
OJA H162 H162 H 0 0 N N N 52.390 91.232  117.088 -1.330 -0.409 1.093  H162 OJA 59 
OJA H131 H131 H 0 0 N N N 53.833 90.702  114.516 0.389  -4.119 1.223  H131 OJA 60 
OJA H132 H132 H 0 0 N N N 54.459 92.102  113.579 -0.074 -3.790 -0.464 H132 OJA 61 
OJA H151 H151 H 0 0 N N N 53.827 93.183  117.509 0.706  -0.237 -0.305 H151 OJA 62 
OJA H152 H152 H 0 0 N N N 53.150 93.992  116.056 0.109  -1.552 -1.345 H152 OJA 63 
OJA H18  H18  H 0 1 N N N 56.725 91.114  114.789 1.797  -4.471 0.066  H18  OJA 64 
OJA H22  H22  H 0 1 N N N 55.241 94.575  116.718 2.561  -0.287 0.496  H22  OJA 65 
OJA H19  H19  H 0 1 N N N 58.993 91.989  115.016 4.176  -4.864 -0.416 H19  OJA 66 
OJA H20  H20  H 0 1 N N N 59.394 94.154  116.072 5.759  -2.984 -0.441 H20  OJA 67 
OJA H24  H24  H 0 1 N N N 59.404 96.660  116.209 7.092  -1.381 -0.459 H24  OJA 68 
OJA H32  H32  H 0 1 N N N 55.953 95.867  118.491 3.996  1.261  0.450  H32  OJA 69 
OJA H26  H26  H 0 1 N N N 59.996 99.227  117.461 9.211  0.761  -0.546 H26  OJA 70 
OJA H29  H29  H 0 1 N N N 57.177 100.305 120.486 7.677  4.659  0.267  H29  OJA 71 
OJA H30  H30  H 0 1 N N N 55.954 98.203  120.130 5.418  3.746  0.548  H30  OJA 72 
# 
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 
OJA C01 C02  SING N N 1  
OJA C02 C03  SING N N 2  
OJA C02 N04  SING N N 3  
OJA N04 C05  SING N N 4  
OJA N04 C34  SING N N 5  
OJA C05 C06  SING N N 6  
OJA C06 N07  SING N N 7  
OJA N07 C08  SING N N 8  
OJA N07 C33  SING N N 9  
OJA C08 C09  SING N N 10 
OJA C09 N10  SING N N 11 
OJA N10 C11  SING N N 12 
OJA C11 C12  SING N N 13 
OJA C11 C16  SING N N 14 
OJA C12 C13  SING N N 15 
OJA C13 N14  SING N N 16 
OJA N14 C15  SING N N 17 
OJA N14 C17  SING N N 18 
OJA C15 C16  SING N N 19 
OJA C17 C18  SING Y N 20 
OJA C17 C22  DOUB Y N 21 
OJA C18 C19  DOUB Y N 22 
OJA C19 C20  SING Y N 23 
OJA C20 C21  DOUB Y N 24 
OJA C21 C22  SING Y N 25 
OJA C21 C23  SING N N 26 
OJA C23 C24  DOUB Y N 27 
OJA C23 N32  SING Y N 28 
OJA C24 C25  SING Y N 29 
OJA C25 C26  SING Y N 30 
OJA C25 C31  DOUB Y N 31 
OJA C26 C27  DOUB Y N 32 
OJA C27 F28  SING N N 33 
OJA C27 C29  SING Y N 34 
OJA C29 C30  DOUB Y N 35 
OJA C30 C31  SING Y N 36 
OJA C31 N32  SING Y N 37 
OJA C33 C34  SING N N 38 
OJA C01 H011 SING N N 39 
OJA C01 H012 SING N N 40 
OJA C01 H013 SING N N 41 
OJA C02 H02  SING N N 42 
OJA C03 H031 SING N N 43 
OJA C03 H032 SING N N 44 
OJA C03 H033 SING N N 45 
OJA C05 H051 SING N N 46 
OJA C05 H052 SING N N 47 
OJA C34 H341 SING N N 48 
OJA C34 H342 SING N N 49 
OJA C06 H061 SING N N 50 
OJA C06 H062 SING N N 51 
OJA C08 H081 SING N N 52 
OJA C08 H082 SING N N 53 
OJA C33 H331 SING N N 54 
OJA C33 H332 SING N N 55 
OJA C09 H091 SING N N 56 
OJA C09 H092 SING N N 57 
OJA N10 H10  SING N N 58 
OJA C11 H11  SING N N 59 
OJA C12 H121 SING N N 60 
OJA C12 H122 SING N N 61 
OJA C16 H161 SING N N 62 
OJA C16 H162 SING N N 63 
OJA C13 H131 SING N N 64 
OJA C13 H132 SING N N 65 
OJA C15 H151 SING N N 66 
OJA C15 H152 SING N N 67 
OJA C18 H18  SING N N 68 
OJA C22 H22  SING N N 69 
OJA C19 H19  SING N N 70 
OJA C20 H20  SING N N 71 
OJA C24 H24  SING N N 72 
OJA N32 H32  SING N N 73 
OJA C26 H26  SING N N 74 
OJA C29 H29  SING N N 75 
OJA C30 H30  SING N N 76 
# 
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 
OJA InChI            InChI                1.03  "InChI=1S/C28H38FN5/c1-21(2)33-16-14-32(15-17-33)13-10-30-25-8-11-34(12-9-25)26-5-3-4-22(19-26)28-20-23-18-24(29)6-7-27(23)31-28/h3-7,18-21,25,30-31H,8-17H2,1-2H3" 
OJA InChIKey         InChI                1.03  LZHXZCVDLATFAR-UHFFFAOYSA-N                                                                                                                                         
OJA SMILES_CANONICAL CACTVS               3.385 "CC(C)N1CCN(CCNC2CCN(CC2)c3cccc(c3)c4[nH]c5ccc(F)cc5c4)CC1"                                                                                                         
OJA SMILES           CACTVS               3.385 "CC(C)N1CCN(CCNC2CCN(CC2)c3cccc(c3)c4[nH]c5ccc(F)cc5c4)CC1"                                                                                                         
OJA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)N1CCN(CC1)CCNC2CCN(CC2)c3cccc(c3)c4cc5cc(ccc5[nH]4)F"                                                                                                         
OJA SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C)N1CCN(CC1)CCNC2CCN(CC2)c3cccc(c3)c4cc5cc(ccc5[nH]4)F"                                                                                                         
# 
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 
OJA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[3-(5-fluoranyl-1H-indol-2-yl)phenyl]-N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]piperidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OJA "Create component" 2016-01-14 EBI  
OJA "Initial release"  2016-01-27 RCSB 
# 
