data_X24 # _chem_comp.id X24 _chem_comp.name "TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H38 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 502.648 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X24 _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 2X24 _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 X24 C1 C1 C 0 1 N N N 19.827 1.884 69.852 9.722 0.415 -0.666 C1 X24 1 X24 C2 C2 C 0 1 N N N 19.278 1.471 68.491 8.623 1.352 -1.170 C2 X24 2 X24 C3 C3 C 0 1 N N N 17.934 0.734 68.518 8.444 2.506 -0.182 C3 X24 3 X24 C4 C4 C 0 1 N N N 19.041 2.814 67.897 9.017 1.909 -2.540 C4 X24 4 X24 O5 O5 O 0 1 N N N 20.308 0.796 67.701 7.377 0.616 -1.287 O5 X24 5 X24 C6 C6 C 0 1 N N N 20.346 0.157 66.445 6.888 0.058 -0.163 C6 X24 6 X24 O7 O7 O 0 1 N N N 19.492 -0.039 65.689 7.488 0.182 0.886 O7 X24 7 X24 N8 N8 N 0 1 N N N 21.457 -0.312 65.986 5.735 -0.638 -0.203 N8 X24 8 X24 C9 C9 C 0 1 N N N 22.702 -0.219 66.739 5.204 -1.246 1.020 C9 X24 9 X24 C10 C10 C 0 1 N N N 23.105 -1.640 67.184 3.895 -1.972 0.701 C10 X24 10 X24 C11 C11 C 0 1 N N N 22.231 -2.364 68.190 3.405 -2.710 1.949 C11 X24 11 X24 C12 C12 C 0 1 N N N 22.956 -3.570 68.750 2.097 -3.437 1.630 C12 X24 12 X24 C13 C13 C 0 1 N N N 23.562 -4.442 67.586 1.042 -2.419 1.193 C13 X24 13 X24 C14 C14 C 0 1 N N N 24.639 -5.524 67.948 -0.266 -3.145 0.875 C14 X24 14 X24 N15 N15 N 0 1 N N N 23.841 -6.314 68.824 -1.309 -2.162 0.571 N15 X24 15 X24 C16 C16 C 0 1 N N N 24.332 -6.975 69.810 -2.554 -2.575 0.260 C16 X24 16 X24 O17 O17 O 0 1 N N N 25.465 -6.983 70.077 -2.811 -3.762 0.230 O17 X24 17 X24 C18 C18 C 0 1 Y N N 23.293 -7.663 70.552 -3.607 -1.582 -0.047 C18 X24 18 X24 C19 C19 C 0 1 Y N N 23.109 -6.903 71.718 -3.378 -0.221 0.092 C19 X24 19 X24 C20 C20 C 0 1 Y N N 22.139 -7.222 72.689 -4.406 0.685 -0.210 C20 X24 20 X24 N21 N21 N 0 1 Y N N 21.375 -8.307 72.571 -5.592 0.291 -0.623 N21 X24 21 X24 C22 C22 C 0 1 Y N N 21.492 -9.143 71.545 -5.899 -0.997 -0.784 C22 X24 22 X24 C23 C23 C 0 1 Y N N 20.679 -10.274 71.534 -7.176 -1.390 -1.227 C23 X24 23 X24 C24 C24 C 0 1 Y N N 20.843 -11.142 70.496 -7.461 -2.711 -1.380 C24 X24 24 X24 C25 C25 C 0 1 Y N N 21.761 -10.915 69.429 -6.507 -3.689 -1.106 C25 X24 25 X24 C26 C26 C 0 1 Y N N 22.569 -9.793 69.365 -5.259 -3.347 -0.675 C26 X24 26 X24 C27 C27 C 0 1 Y N N 22.480 -8.872 70.426 -4.931 -1.996 -0.513 C27 X24 27 X24 C28 C28 C 0 1 Y N N 22.058 -6.283 73.773 -4.148 2.137 -0.058 C28 X24 28 X24 C29 C29 C 0 1 Y N N 21.114 -6.508 74.733 -5.151 3.061 -0.350 C29 X24 29 X24 C30 C30 C 0 1 Y N N 20.999 -5.604 75.770 -4.905 4.411 -0.207 C30 X24 30 X24 C31 C31 C 0 1 Y N N 21.853 -4.496 75.891 -3.666 4.849 0.226 C31 X24 31 X24 C32 C32 C 0 1 N N N 21.615 -3.649 77.116 -3.403 6.325 0.381 C32 X24 32 X24 N33 N33 N 0 1 N N N 22.085 -4.424 78.274 -3.756 6.745 1.743 N33 X24 33 X24 C34 C34 C 0 1 Y N N 22.859 -4.236 74.919 -2.667 3.937 0.518 C34 X24 34 X24 C35 C35 C 0 1 Y N N 22.934 -5.126 73.861 -2.904 2.584 0.384 C35 X24 35 X24 C36 C36 C 0 1 N N N 24.264 -3.642 66.439 1.532 -1.681 -0.054 C36 X24 36 X24 C37 C37 C 0 1 N N N 23.411 -2.507 65.973 2.840 -0.954 0.264 C37 X24 37 X24 H11C H11C H 0 0 N N N 20.921 1.983 69.792 9.442 0.018 0.310 H11C X24 38 X24 H12C H12C H 0 0 N N N 19.387 2.848 70.148 9.850 -0.408 -1.370 H12C X24 39 X24 H13C H13C H 0 0 N N N 19.569 1.118 70.599 10.658 0.967 -0.578 H13C X24 40 X24 H31C H31C H 0 0 N N N 17.633 0.557 69.561 9.380 3.058 -0.094 H31C X24 41 X24 H32C H32C H 0 0 N N N 17.171 1.345 68.015 7.661 3.173 -0.542 H32C X24 42 X24 H33C H33C H 0 0 N N N 18.034 -0.230 67.997 8.163 2.109 0.793 H33C X24 43 X24 H41C H41C H 0 0 N N N 18.982 3.565 68.699 9.145 1.087 -3.243 H41C X24 44 X24 H42C H42C H 0 0 N N N 19.869 3.066 67.219 8.234 2.577 -2.899 H42C X24 45 X24 H43C H43C H 0 0 N N N 18.096 2.804 67.334 9.953 2.461 -2.452 H43C X24 46 X24 H8 H8 H 0 1 N N N 21.464 -0.752 65.088 5.257 -0.737 -1.041 H8 X24 47 X24 H91C H91C H 0 0 N N N 23.491 0.212 66.105 5.928 -1.958 1.416 H91C X24 48 X24 H92C H92C H 0 0 N N N 22.566 0.429 67.618 5.017 -0.468 1.760 H92C X24 49 X24 H10 H10 H 0 1 N N N 24.010 -1.460 67.783 4.064 -2.689 -0.102 H10 X24 50 X24 H111 H111 H 0 0 N N N 21.984 -1.677 69.013 4.157 -3.435 2.260 H111 X24 51 X24 H112 H112 H 0 0 N N N 21.313 -2.702 67.687 3.237 -1.993 2.752 H112 X24 52 X24 H371 H371 H 0 0 N N N 22.477 -2.890 65.535 2.672 -0.237 1.067 H371 X24 53 X24 H372 H372 H 0 0 N N N 23.932 -1.923 65.200 3.189 -0.428 -0.625 H372 X24 54 X24 H121 H121 H 0 0 N N N 23.771 -3.228 69.405 2.266 -4.154 0.827 H121 X24 55 X24 H122 H122 H 0 0 N N N 22.240 -4.183 69.318 1.748 -3.963 2.519 H122 X24 56 X24 H13 H13 H 0 1 N N N 22.615 -4.915 67.288 0.873 -1.702 1.997 H13 X24 57 X24 H141 H141 H 0 0 N N N 25.013 -6.079 67.075 -0.120 -3.797 0.013 H141 X24 58 X24 H142 H142 H 0 0 N N N 25.579 -5.141 68.372 -0.569 -3.742 1.735 H142 X24 59 X24 H361 H361 H 0 0 N N N 25.217 -3.241 66.815 1.701 -2.397 -0.858 H361 X24 60 X24 H362 H362 H 0 0 N N N 24.434 -4.322 65.592 0.780 -0.955 -0.366 H362 X24 61 X24 H15 H15 H 0 1 N N N 22.855 -6.356 68.664 -1.104 -1.214 0.595 H15 X24 62 X24 H19 H19 H 0 1 N N N 23.737 -6.039 71.877 -2.417 0.138 0.429 H19 X24 63 X24 H23 H23 H 0 1 N N N 19.952 -10.455 72.312 -7.928 -0.645 -1.443 H23 X24 64 X24 H24 H24 H 0 1 N N N 20.250 -12.044 70.481 -8.442 -3.008 -1.720 H24 X24 65 X24 H25 H25 H 0 1 N N N 21.829 -11.648 68.639 -6.758 -4.731 -1.236 H25 X24 66 X24 H26 H26 H 0 1 N N N 23.240 -9.631 68.535 -4.528 -4.113 -0.465 H26 X24 67 X24 H29 H29 H 0 1 N N N 20.471 -7.374 74.682 -6.118 2.720 -0.689 H29 X24 68 X24 H35 H35 H 0 1 N N N 23.662 -4.956 73.081 -2.125 1.873 0.617 H35 X24 69 X24 H30 H30 H 0 1 N N N 20.228 -5.754 76.511 -5.681 5.127 -0.433 H30 X24 70 X24 H321 H321 H 0 0 N N N 22.171 -2.703 77.039 -2.348 6.527 0.200 H321 X24 71 X24 H322 H322 H 0 0 N N N 20.548 -3.401 77.219 -4.008 6.878 -0.338 H322 X24 72 X24 H34 H34 H 0 1 N N N 23.527 -3.391 75.002 -1.702 4.285 0.856 H34 X24 73 X24 H331 H331 H 0 0 N N N 22.192 -5.383 78.013 -3.256 6.201 2.430 H331 X24 74 X24 H332 H332 H 0 0 N N N 22.965 -4.063 78.582 -3.589 7.732 1.872 H332 X24 75 # 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 X24 C1 C2 SING N N 1 X24 C2 C3 SING N N 2 X24 C2 C4 SING N N 3 X24 C2 O5 SING N N 4 X24 O5 C6 SING N N 5 X24 C6 O7 DOUB N N 6 X24 C6 N8 SING N N 7 X24 N8 C9 SING N N 8 X24 C9 C10 SING N N 9 X24 C10 C11 SING N N 10 X24 C10 C37 SING N N 11 X24 C11 C12 SING N N 12 X24 C12 C13 SING N N 13 X24 C13 C14 SING N N 14 X24 C13 C36 SING N N 15 X24 C14 N15 SING N N 16 X24 N15 C16 SING N N 17 X24 C16 O17 DOUB N N 18 X24 C16 C18 SING N N 19 X24 C18 C19 DOUB Y N 20 X24 C18 C27 SING Y N 21 X24 C19 C20 SING Y N 22 X24 C20 N21 DOUB Y N 23 X24 C20 C28 SING Y N 24 X24 N21 C22 SING Y N 25 X24 C22 C23 SING Y N 26 X24 C22 C27 DOUB Y N 27 X24 C23 C24 DOUB Y N 28 X24 C24 C25 SING Y N 29 X24 C25 C26 DOUB Y N 30 X24 C26 C27 SING Y N 31 X24 C28 C29 SING Y N 32 X24 C28 C35 DOUB Y N 33 X24 C29 C30 DOUB Y N 34 X24 C30 C31 SING Y N 35 X24 C31 C32 SING N N 36 X24 C31 C34 DOUB Y N 37 X24 C32 N33 SING N N 38 X24 C34 C35 SING Y N 39 X24 C36 C37 SING N N 40 X24 C1 H11C SING N N 41 X24 C1 H12C SING N N 42 X24 C1 H13C SING N N 43 X24 C3 H31C SING N N 44 X24 C3 H32C SING N N 45 X24 C3 H33C SING N N 46 X24 C4 H41C SING N N 47 X24 C4 H42C SING N N 48 X24 C4 H43C SING N N 49 X24 N8 H8 SING N N 50 X24 C9 H91C SING N N 51 X24 C9 H92C SING N N 52 X24 C10 H10 SING N N 53 X24 C11 H111 SING N N 54 X24 C11 H112 SING N N 55 X24 C37 H371 SING N N 56 X24 C37 H372 SING N N 57 X24 C12 H121 SING N N 58 X24 C12 H122 SING N N 59 X24 C13 H13 SING N N 60 X24 C14 H141 SING N N 61 X24 C14 H142 SING N N 62 X24 C36 H361 SING N N 63 X24 C36 H362 SING N N 64 X24 N15 H15 SING N N 65 X24 C19 H19 SING N N 66 X24 C23 H23 SING N N 67 X24 C24 H24 SING N N 68 X24 C25 H25 SING N N 69 X24 C26 H26 SING N N 70 X24 C29 H29 SING N N 71 X24 C35 H35 SING N N 72 X24 C30 H30 SING N N 73 X24 C32 H321 SING N N 74 X24 C32 H322 SING N N 75 X24 C34 H34 SING N N 76 X24 N33 H331 SING N N 77 X24 N33 H332 SING N N 78 # 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 X24 SMILES ACDLabs 10.04 "O=C(OC(C)(C)C)NCC1CCC(CC1)CNC(=O)c2c4ccccc4nc(c2)c3ccc(cc3)CN" X24 SMILES_CANONICAL CACTVS 3.352 "CC(C)(C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4" X24 SMILES CACTVS 3.352 "CC(C)(C)OC(=O)NC[CH]1CC[CH](CC1)CNC(=O)c2cc(nc3ccccc23)c4ccc(CN)cc4" X24 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "CC(C)(C)OC(=O)NCC1CCC(CC1)CNC(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN" X24 SMILES "OpenEye OEToolkits" 1.6.1 "CC(C)(C)OC(=O)NCC1CCC(CC1)CNC(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN" X24 InChI InChI 1.03 "InChI=1S/C30H38N4O3/c1-30(2,3)37-29(36)33-19-22-10-8-21(9-11-22)18-32-28(35)25-16-27(23-14-12-20(17-31)13-15-23)34-26-7-5-4-6-24(25)26/h4-7,12-16,21-22H,8-11,17-19,31H2,1-3H3,(H,32,35)(H,33,36)/t21-,22-" X24 InChIKey InChI 1.03 XMVDERVZJOZBTJ-HZCBDIJESA-N # 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 X24 "SYSTEMATIC NAME" ACDLabs 10.04 "tert-butyl [(trans-4-{[({2-[4-(aminomethyl)phenyl]quinolin-4-yl}carbonyl)amino]methyl}cyclohexyl)methyl]carbamate" X24 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "tert-butyl N-[[4-[[[2-[4-(aminomethyl)phenyl]quinolin-4-yl]carbonylamino]methyl]cyclohexyl]methyl]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 X24 "Create component" 2010-01-11 EBI X24 "Modify aromatic_flag" 2011-06-04 RCSB X24 "Modify descriptor" 2011-06-04 RCSB #