data_A8U # _chem_comp.id A8U _chem_comp.name "propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H32 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-10-20 _chem_comp.pdbx_modified_date 2019-08-09 _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 472.579 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A8U _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 6IJL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 A8U CAA C1 C 0 1 N N R 74.897 128.746 123.130 3.978 0.267 -0.916 CAA A8U 1 A8U CAC C2 C 0 1 N N N 76.679 128.853 124.919 4.826 -1.412 0.776 CAC A8U 2 A8U CAD C3 C 0 1 N N N 75.993 130.069 125.556 4.229 -0.570 1.911 CAD A8U 3 A8U CAF C4 C 0 1 N N N 74.285 129.911 123.830 3.381 1.109 0.218 CAF A8U 4 A8U CAG C5 C 0 1 N N N 75.014 132.069 124.548 1.893 0.163 1.916 CAG A8U 5 A8U CAI C6 C 0 1 Y N N 74.441 132.686 123.474 0.767 0.897 1.300 CAI A8U 6 A8U CAJ C7 C 0 1 Y N N 73.521 133.685 123.697 -0.470 0.285 1.184 CAJ A8U 7 A8U CAK C8 C 0 1 Y N N 72.951 134.383 122.656 -1.537 0.986 0.598 CAK A8U 8 A8U CAL C9 C 0 1 Y N N 73.501 134.333 121.396 -1.325 2.309 0.136 CAL A8U 9 A8U CAM C10 C 0 1 Y N N 74.589 133.492 121.165 -0.059 2.903 0.268 CAM A8U 10 A8U CAN C11 C 0 1 Y N N 75.079 132.715 122.235 0.959 2.212 0.842 CAN A8U 11 A8U CAP C12 C 0 1 Y N N 71.396 135.980 122.085 -3.749 1.068 -0.076 CAP A8U 12 A8U CAQ C13 C 0 1 Y N N 71.845 135.944 120.760 -3.603 2.382 -0.553 CAQ A8U 13 A8U CAR C14 C 0 1 Y N N 72.931 135.143 120.434 -2.398 3.010 -0.452 CAR A8U 14 A8U CAT C15 C 0 1 N N N 75.777 129.196 121.979 4.504 1.189 -2.018 CAT A8U 15 A8U CAU C16 C 0 1 N N N 75.643 126.667 124.249 6.313 -0.466 -0.922 CAU A8U 16 A8U CAX C17 C 0 1 N N N 76.124 124.575 125.212 8.641 -0.992 -0.989 CAX A8U 17 A8U CAY C18 C 0 1 N N N 76.946 123.913 124.122 9.680 -1.784 -0.194 CAY A8U 18 A8U CAZ C19 C 0 1 N N N 78.410 124.167 124.415 11.045 -1.660 -0.874 CAZ A8U 19 A8U CBA C20 C 0 1 Y N N 70.253 136.646 122.506 -5.066 0.397 -0.193 CBA A8U 20 A8U CBB C21 C 0 1 Y N N 69.760 137.784 121.893 -6.142 1.064 -0.776 CBB A8U 21 A8U CBC C22 C 0 1 Y N N 68.629 138.417 122.399 -7.365 0.433 -0.882 CBC A8U 22 A8U CBD C23 C 0 1 Y N N 68.008 137.916 123.537 -7.524 -0.858 -0.412 CBD A8U 23 A8U CBE C24 C 0 1 Y N N 68.508 136.791 124.172 -6.459 -1.525 0.167 CBE A8U 24 A8U CBF C25 C 0 1 Y N N 69.653 136.191 123.682 -5.230 -0.906 0.274 CBF A8U 25 A8U CBG C26 C 0 1 N N N 66.888 138.538 124.041 -8.862 -1.541 -0.531 CBG A8U 26 A8U CBH C27 C 0 1 N N N 66.072 137.800 125.098 -8.868 -3.063 -0.681 CBH A8U 27 A8U CBI C28 C 0 1 N N N 67.014 138.932 125.486 -9.311 -2.422 0.636 CBI A8U 28 A8U NAB N1 N 0 1 N N N 75.671 127.993 124.212 5.084 -0.534 -0.374 NAB A8U 29 A8U NAE N2 N 0 1 N N N 75.315 130.789 124.430 3.122 0.232 1.369 NAE A8U 30 A8U NAO N3 N 0 1 Y N N 71.895 135.121 122.966 -2.741 0.419 0.472 NAO A8U 31 A8U NBJ N4 N 0 1 N N N 66.176 139.471 123.153 -9.898 -0.785 -1.248 NBJ A8U 32 A8U OAH O1 O 0 1 N N N 75.824 132.815 125.152 1.710 -0.503 2.917 OAH A8U 33 A8U OAV O2 O 0 1 N N N 76.333 126.004 125.227 7.345 -1.110 -0.344 OAV A8U 34 A8U OAW O3 O 0 1 N N N 74.757 126.077 123.606 6.491 0.176 -1.938 OAW A8U 35 A8U H1 H1 H 0 1 N N N 74.101 128.094 122.741 3.213 -0.394 -1.323 H1 A8U 36 A8U H2 H2 H 0 1 N N N 77.172 128.262 125.705 5.760 -1.863 1.109 H2 A8U 37 A8U H3 H3 H 0 1 N N N 77.431 129.199 124.195 4.122 -2.194 0.492 H3 A8U 38 A8U H4 H4 H 0 1 N N N 76.737 130.722 126.035 3.854 -1.226 2.696 H4 A8U 39 A8U H5 H5 H 0 1 N N N 75.254 129.744 126.304 4.995 0.089 2.319 H5 A8U 40 A8U H6 H6 H 0 1 N N N 73.697 130.494 123.106 4.086 1.890 0.504 H6 A8U 41 A8U H7 H7 H 0 1 N N N 73.623 129.541 124.627 2.446 1.561 -0.114 H7 A8U 42 A8U H8 H8 H 0 1 N N N 73.240 133.927 124.711 -0.613 -0.724 1.541 H8 A8U 43 A8U H9 H9 H 0 1 N N N 75.046 133.437 120.188 0.103 3.912 -0.083 H9 A8U 44 A8U H10 H10 H 0 1 N N N 75.973 132.126 122.091 1.930 2.674 0.941 H10 A8U 45 A8U H11 H11 H 0 1 N N N 71.352 136.532 120.000 -4.444 2.892 -0.998 H11 A8U 46 A8U H12 H12 H 0 1 N N N 73.329 135.153 119.430 -2.269 4.020 -0.813 H12 A8U 47 A8U H13 H13 H 0 1 N N N 76.213 128.316 121.484 5.319 1.797 -1.625 H13 A8U 48 A8U H14 H14 H 0 1 N N N 75.172 129.762 121.255 4.867 0.588 -2.852 H14 A8U 49 A8U H15 H15 H 0 1 N N N 76.584 129.837 122.363 3.699 1.839 -2.363 H15 A8U 50 A8U H16 H16 H 0 1 N N N 75.058 124.370 125.033 8.934 0.057 -1.027 H16 A8U 51 A8U H17 H17 H 0 1 N N N 76.419 124.159 126.187 8.579 -1.389 -2.003 H17 A8U 52 A8U H18 H18 H 0 1 N N N 76.682 124.342 123.144 9.742 -1.387 0.820 H18 A8U 53 A8U H19 H19 H 0 1 N N N 76.750 122.831 124.113 9.387 -2.833 -0.156 H19 A8U 54 A8U H20 H20 H 0 1 N N N 79.028 123.695 123.636 10.984 -2.057 -1.887 H20 A8U 55 A8U H21 H21 H 0 1 N N N 78.599 125.251 124.426 11.339 -0.611 -0.911 H21 A8U 56 A8U H22 H22 H 0 1 N N N 78.667 123.740 125.395 11.786 -2.224 -0.307 H22 A8U 57 A8U H23 H23 H 0 1 N N N 70.254 138.182 121.019 -6.019 2.072 -1.143 H23 A8U 58 A8U H24 H24 H 0 1 N N N 68.235 139.295 121.909 -8.200 0.949 -1.333 H24 A8U 59 A8U H25 H25 H 0 1 N N N 68.009 136.387 125.040 -6.589 -2.533 0.532 H25 A8U 60 A8U H26 H26 H 0 1 N N N 70.089 135.360 124.216 -4.398 -1.430 0.722 H26 A8U 61 A8U H27 H27 H 0 1 N N N 64.983 137.943 125.155 -9.640 -3.504 -1.311 H27 A8U 62 A8U H28 H28 H 0 1 N N N 66.319 136.761 125.361 -7.904 -3.571 -0.694 H28 A8U 63 A8U H29 H29 H 0 1 N N N 67.940 138.710 126.036 -8.639 -2.509 1.489 H29 A8U 64 A8U H30 H30 H 0 1 N N N 66.604 139.893 125.830 -10.375 -2.442 0.872 H30 A8U 65 A8U H31 H31 H 0 1 N N N 65.387 139.853 123.634 -9.804 0.206 -1.080 H31 A8U 66 A8U H32 H32 H 0 1 N N N 66.793 140.211 122.884 -9.874 -0.988 -2.236 H32 A8U 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 A8U CAR CAQ DOUB Y N 1 A8U CAR CAL SING Y N 2 A8U CAQ CAP SING Y N 3 A8U CAM CAL DOUB Y N 4 A8U CAM CAN SING Y N 5 A8U CAL CAK SING Y N 6 A8U CBB CBC DOUB Y N 7 A8U CBB CBA SING Y N 8 A8U CAT CAA SING N N 9 A8U CAP CBA SING N N 10 A8U CAP NAO DOUB Y N 11 A8U CAN CAI DOUB Y N 12 A8U CBC CBD SING Y N 13 A8U CBA CBF DOUB Y N 14 A8U CAK NAO SING Y N 15 A8U CAK CAJ DOUB Y N 16 A8U CAA CAF SING N N 17 A8U CAA NAB SING N N 18 A8U NBJ CBG SING N N 19 A8U CAI CAJ SING Y N 20 A8U CAI CAG SING N N 21 A8U CBD CBG SING N N 22 A8U CBD CBE DOUB Y N 23 A8U OAW CAU DOUB N N 24 A8U CBF CBE SING Y N 25 A8U CAF NAE SING N N 26 A8U CBG CBH SING N N 27 A8U CBG CBI SING N N 28 A8U CAY CAZ SING N N 29 A8U CAY CAX SING N N 30 A8U NAB CAU SING N N 31 A8U NAB CAC SING N N 32 A8U CAU OAV SING N N 33 A8U NAE CAG SING N N 34 A8U NAE CAD SING N N 35 A8U CAG OAH DOUB N N 36 A8U CAC CAD SING N N 37 A8U CBH CBI SING N N 38 A8U CAX OAV SING N N 39 A8U CAA H1 SING N N 40 A8U CAC H2 SING N N 41 A8U CAC H3 SING N N 42 A8U CAD H4 SING N N 43 A8U CAD H5 SING N N 44 A8U CAF H6 SING N N 45 A8U CAF H7 SING N N 46 A8U CAJ H8 SING N N 47 A8U CAM H9 SING N N 48 A8U CAN H10 SING N N 49 A8U CAQ H11 SING N N 50 A8U CAR H12 SING N N 51 A8U CAT H13 SING N N 52 A8U CAT H14 SING N N 53 A8U CAT H15 SING N N 54 A8U CAX H16 SING N N 55 A8U CAX H17 SING N N 56 A8U CAY H18 SING N N 57 A8U CAY H19 SING N N 58 A8U CAZ H20 SING N N 59 A8U CAZ H21 SING N N 60 A8U CAZ H22 SING N N 61 A8U CBB H23 SING N N 62 A8U CBC H24 SING N N 63 A8U CBE H25 SING N N 64 A8U CBF H26 SING N N 65 A8U CBH H27 SING N N 66 A8U CBH H28 SING N N 67 A8U CBI H29 SING N N 68 A8U CBI H30 SING N N 69 A8U NBJ H31 SING N N 70 A8U NBJ H32 SING N N 71 # # 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 A8U InChI InChI 1.03 "InChI=1S/C28H32N4O3/c1-3-16-35-27(34)32-15-14-31(18-19(32)2)26(33)22-5-4-21-8-11-24(30-25(21)17-22)20-6-9-23(10-7-20)28(29)12-13-28/h4-11,17,19H,3,12-16,18,29H2,1-2H3/t19-/m1/s1" A8U InChIKey InChI 1.03 LQPPQWZUQVJLGH-LJQANCHMSA-N A8U SMILES_CANONICAL CACTVS 3.385 "CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(N)CC5" A8U SMILES CACTVS 3.385 "CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(N)CC5" A8U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(CC5)N" A8U SMILES "OpenEye OEToolkits" 2.0.6 "CCCOC(=O)N1CCN(CC1C)C(=O)c2ccc3ccc(nc3c2)c4ccc(cc4)C5(CC5)N" # _pdbx_chem_comp_identifier.comp_id A8U _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "propyl (2~{R})-4-[2-[4-(1-azanylcyclopropyl)phenyl]quinolin-7-yl]carbonyl-2-methyl-piperazine-1-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site A8U "Create component" 2018-10-20 RCSB A8U "Initial release" 2019-08-14 RCSB ##