data_8HF # _chem_comp.id 8HF _chem_comp.name "propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)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 Cl N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-10 _chem_comp.pdbx_modified_date 2018-08-03 _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 510.024 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HF _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 5XXJ _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 8HF CAA C1 C 0 1 Y N N 74.417 134.333 121.681 -0.082 -3.839 -0.634 CAA 8HF 1 8HF CAB C2 C 0 1 Y N N 75.192 133.481 122.460 1.110 -3.664 -0.005 CAB 8HF 2 8HF CAC C3 C 0 1 Y N N 74.871 133.240 123.791 1.342 -2.528 0.790 CAC 8HF 3 8HF CAD C4 C 0 1 Y N N 73.659 133.734 124.272 0.360 -1.565 0.946 CAD 8HF 4 8HF CAE C5 C 0 1 Y N N 72.910 134.647 123.529 -0.878 -1.729 0.304 CAE 8HF 5 8HF CAF C6 C 0 1 Y N N 73.274 134.917 122.216 -1.098 -2.880 -0.494 CAF 8HF 6 8HF CAH C7 C 0 1 Y N N 71.034 136.059 123.334 -3.011 -0.958 -0.162 CAH 8HF 7 8HF CAI C8 C 0 1 Y N N 71.350 136.339 122.010 -3.291 -2.075 -0.964 CAI 8HF 8 8HF CAJ C9 C 0 1 Y N N 72.489 135.772 121.451 -2.343 -3.041 -1.138 CAJ 8HF 9 8HF CAK C10 C 0 1 Y N N 69.885 136.614 123.904 -4.050 0.085 0.018 CAK 8HF 10 8HF CAL C11 C 0 1 Y N N 69.388 136.117 125.101 -3.792 1.201 0.812 CAL 8HF 11 8HF CAM C12 C 0 1 Y N N 68.236 136.670 125.658 -4.763 2.168 0.975 CAM 8HF 12 8HF CAN C13 C 0 1 Y N N 67.558 137.709 125.016 -5.990 2.031 0.352 CAN 8HF 13 8HF CAO C14 C 0 1 Y N N 68.057 138.203 123.809 -6.252 0.926 -0.437 CAO 8HF 14 8HF CAP C15 C 0 1 Y N N 69.198 137.634 123.245 -5.287 -0.045 -0.612 CAP 8HF 15 8HF CAQ C16 C 0 1 N N N 66.403 138.251 125.607 -7.047 3.090 0.535 CAQ 8HF 16 8HF CAR C17 C 0 1 N N N 66.855 139.180 126.733 -7.926 3.154 -0.716 CAR 8HF 17 8HF CAS C18 C 0 1 N N N 65.589 139.056 124.597 -7.911 2.745 1.749 CAS 8HF 18 8HF CAV C19 C 0 1 N N N 75.696 132.338 124.474 2.647 -2.361 1.465 CAV 8HF 19 8HF CAY C20 C 0 1 N N N 74.088 130.682 125.373 4.670 -1.060 1.921 CAY 8HF 20 8HF CAZ C21 C 0 1 N N R 74.348 129.365 124.540 5.658 -0.658 0.819 CAZ 8HF 21 8HF CBB C22 C 0 1 N N N 76.642 129.261 125.374 3.753 0.318 -0.530 CBB 8HF 22 8HF CBC C23 C 0 1 N N N 76.301 130.535 126.122 2.766 -0.084 0.572 CBC 8HF 23 8HF CBD C24 C 0 1 N N N 75.378 127.191 125.142 5.776 1.619 -0.074 CBD 8HF 24 8HF CBE C25 C 0 1 N N N 74.749 129.618 123.080 5.886 -1.842 -0.123 CBE 8HF 25 8HF CBH C26 C 0 1 N N N 76.027 125.092 125.710 6.040 3.851 -0.877 CBH 8HF 26 8HF CBI C27 C 0 1 N N N 76.589 124.360 124.505 5.274 4.895 -1.692 CBI 8HF 27 8HF CBJ C28 C 0 1 N N N 78.104 124.404 124.563 6.115 6.168 -1.808 CBJ 8HF 28 8HF NAG N1 N 0 1 Y N N 71.788 135.191 124.036 -1.845 -0.815 0.437 NAG 8HF 29 8HF NAW N2 N 0 1 N N N 75.347 131.460 125.430 3.336 -1.210 1.325 NAW 8HF 30 8HF NBA N3 N 0 1 N N N 75.413 128.522 125.140 5.087 0.468 0.066 NBA 8HF 31 8HF OAT O1 O 0 1 N N N 65.559 137.209 126.143 -6.420 4.358 0.741 OAT 8HF 32 8HF OAX O2 O 0 1 N N N 76.823 132.795 124.557 3.099 -3.260 2.147 OAX 8HF 33 8HF OBF O3 O 0 1 N N N 76.396 126.477 125.716 5.242 2.643 -0.766 OBF 8HF 34 8HF OBG O4 O 0 1 N N N 74.328 126.635 124.826 6.878 1.731 0.424 OBG 8HF 35 8HF H1 H1 H 0 1 N N N 74.703 134.541 120.660 -0.246 -4.714 -1.245 H1 8HF 36 8HF H2 H2 H 0 1 N N N 76.055 133.000 122.025 1.887 -4.405 -0.116 H2 8HF 37 8HF H3 H3 H 0 1 N N N 73.295 133.405 125.234 0.544 -0.695 1.559 H3 8HF 38 8HF H4 H4 H 0 1 N N N 70.718 136.989 121.423 -4.254 -2.170 -1.443 H4 8HF 39 8HF CL1 CL1 CL 0 0 N N N 72.750 135.984 120.475 -2.661 -4.432 -2.126 CL1 8HF 40 8HF H6 H6 H 0 1 N N N 69.893 135.303 125.600 -2.834 1.308 1.299 H6 8HF 41 8HF H7 H7 H 0 1 N N N 67.863 136.290 126.598 -4.564 3.033 1.590 H7 8HF 42 8HF H8 H8 H 0 1 N N N 67.560 139.024 123.313 -7.213 0.824 -0.921 H8 8HF 43 8HF H9 H9 H 0 1 N N N 69.554 137.986 122.288 -5.492 -0.908 -1.229 H9 8HF 44 8HF H10 H10 H 0 1 N N N 67.443 138.609 127.467 -8.405 2.187 -0.873 H10 8HF 45 8HF H11 H11 H 0 1 N N N 67.475 139.987 126.316 -8.690 3.920 -0.584 H11 8HF 46 8HF H12 H12 H 0 1 N N N 65.973 139.613 127.227 -7.311 3.400 -1.581 H12 8HF 47 8HF H13 H13 H 0 1 N N N 64.695 139.465 125.089 -7.284 2.699 2.640 H13 8HF 48 8HF H14 H14 H 0 1 N N N 66.202 139.881 124.206 -8.675 3.511 1.881 H14 8HF 49 8HF H15 H15 H 0 1 N N N 65.284 138.401 123.767 -8.389 1.778 1.592 H15 8HF 50 8HF H16 H16 H 0 1 N N N 73.304 131.280 124.886 4.982 -2.006 2.364 H16 8HF 51 8HF H17 H17 H 0 1 N N N 73.768 130.419 126.392 4.643 -0.288 2.691 H17 8HF 52 8HF H18 H18 H 0 1 N N N 73.410 128.790 124.536 6.604 -0.356 1.268 H18 8HF 53 8HF H19 H19 H 0 1 N N N 77.333 128.651 125.975 3.780 -0.456 -1.298 H19 8HF 54 8HF H20 H20 H 0 1 N N N 77.114 129.510 124.412 3.439 1.263 -0.975 H20 8HF 55 8HF H21 H21 H 0 1 N N N 75.856 130.251 127.087 2.603 0.759 1.243 H21 8HF 56 8HF H22 H22 H 0 1 N N N 77.237 131.085 126.297 1.818 -0.383 0.124 H22 8HF 57 8HF H23 H23 H 0 1 N N N 73.985 130.242 122.592 6.576 -1.548 -0.914 H23 8HF 58 8HF H24 H24 H 0 1 N N N 75.719 130.136 123.051 6.309 -2.675 0.438 H24 8HF 59 8HF H25 H25 H 0 1 N N N 74.830 128.657 122.550 4.936 -2.144 -0.563 H25 8HF 60 8HF H26 H26 H 0 1 N N N 74.930 125.017 125.692 6.982 3.620 -1.375 H26 8HF 61 8HF H27 H27 H 0 1 N N N 76.412 124.618 126.625 6.243 4.245 0.119 H27 8HF 62 8HF H28 H28 H 0 1 N N N 76.241 124.847 123.582 5.071 4.501 -2.688 H28 8HF 63 8HF H29 H29 H 0 1 N N N 76.250 123.314 124.518 4.332 5.126 -1.194 H29 8HF 64 8HF H30 H30 H 0 1 N N N 78.520 123.875 123.693 6.318 6.562 -0.812 H30 8HF 65 8HF H31 H31 H 0 1 N N N 78.441 125.451 124.552 7.057 5.937 -2.306 H31 8HF 66 8HF H32 H32 H 0 1 N N N 78.450 123.918 125.487 5.569 6.912 -2.389 H32 8HF 67 8HF H33 H33 H 0 1 N N N 66.050 136.697 126.775 -7.041 5.088 0.866 H33 8HF 68 # 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 8HF CAJ CAI DOUB Y N 1 8HF CAJ CAF SING Y N 2 8HF CAA CAF DOUB Y N 3 8HF CAA CAB SING Y N 4 8HF CAI CAH SING Y N 5 8HF CAF CAE SING Y N 6 8HF CAB CAC DOUB Y N 7 8HF CBE CAZ SING N N 8 8HF CAP CAO DOUB Y N 9 8HF CAP CAK SING Y N 10 8HF CAH CAK SING N N 11 8HF CAH NAG DOUB Y N 12 8HF CAE NAG SING Y N 13 8HF CAE CAD DOUB Y N 14 8HF CAC CAD SING Y N 15 8HF CAC CAV SING N N 16 8HF CAO CAN SING Y N 17 8HF CAK CAL DOUB Y N 18 8HF CAV OAX DOUB N N 19 8HF CAV NAW SING N N 20 8HF CBI CBJ SING N N 21 8HF CBI CBH SING N N 22 8HF CAZ NBA SING N N 23 8HF CAZ CAY SING N N 24 8HF CAS CAQ SING N N 25 8HF OBG CBD DOUB N N 26 8HF CAN CAQ SING N N 27 8HF CAN CAM DOUB Y N 28 8HF CAL CAM SING Y N 29 8HF NBA CBD SING N N 30 8HF NBA CBB SING N N 31 8HF CBD OBF SING N N 32 8HF CAY NAW SING N N 33 8HF CBB CBC SING N N 34 8HF NAW CBC SING N N 35 8HF CAQ OAT SING N N 36 8HF CAQ CAR SING N N 37 8HF CBH OBF SING N N 38 8HF CAA H1 SING N N 39 8HF CAB H2 SING N N 40 8HF CAD H3 SING N N 41 8HF CAI H4 SING N N 42 8HF CAJ CL1 SING N N 43 8HF CAL H6 SING N N 44 8HF CAM H7 SING N N 45 8HF CAO H8 SING N N 46 8HF CAP H9 SING N N 47 8HF CAR H10 SING N N 48 8HF CAR H11 SING N N 49 8HF CAR H12 SING N N 50 8HF CAS H13 SING N N 51 8HF CAS H14 SING N N 52 8HF CAS H15 SING N N 53 8HF CAY H16 SING N N 54 8HF CAY H17 SING N N 55 8HF CAZ H18 SING N N 56 8HF CBB H19 SING N N 57 8HF CBB H20 SING N N 58 8HF CBC H21 SING N N 59 8HF CBC H22 SING N N 60 8HF CBE H23 SING N N 61 8HF CBE H24 SING N N 62 8HF CBE H25 SING N N 63 8HF CBH H26 SING N N 64 8HF CBH H27 SING N N 65 8HF CBI H28 SING N N 66 8HF CBI H29 SING N N 67 8HF CBJ H30 SING N N 68 8HF CBJ H31 SING N N 69 8HF CBJ H32 SING N N 70 8HF OAT H33 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 8HF InChI InChI 1.03 "InChI=1S/C28H32ClN3O4/c1-5-14-36-27(34)32-13-12-31(17-18(32)2)26(33)20-8-11-22-23(29)16-24(30-25(22)15-20)19-6-9-21(10-7-19)28(3,4)35/h6-11,15-16,18,35H,5,12-14,17H2,1-4H3/t18-/m1/s1" 8HF InChIKey InChI 1.03 BURBRCSDCXUEJO-GOSISDBHSA-N 8HF SMILES_CANONICAL CACTVS 3.385 "CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccc(cc4)C(C)(C)O" 8HF SMILES CACTVS 3.385 "CCCOC(=O)N1CCN(C[CH]1C)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccc(cc4)C(C)(C)O" 8HF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCOC(=O)N1CCN(C[C@H]1C)C(=O)c2ccc3c(c2)nc(cc3Cl)c4ccc(cc4)C(C)(C)O" 8HF SMILES "OpenEye OEToolkits" 2.0.6 "CCCOC(=O)N1CCN(CC1C)C(=O)c2ccc3c(c2)nc(cc3Cl)c4ccc(cc4)C(C)(C)O" # 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 8HF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "propyl (2~{R})-4-[4-chloranyl-2-[4-(2-oxidanylpropan-2-yl)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 8HF "Create component" 2017-07-10 RCSB 8HF "Initial release" 2018-08-08 RCSB #