data_9U4 # _chem_comp.id 9U4 _chem_comp.name "3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H33 F2 N7 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-09 _chem_comp.pdbx_modified_date 2018-02-16 _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 525.593 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9U4 _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 5VZS _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 9U4 C14 C1 C 0 1 N N N -12.918 4.692 54.677 -4.779 -2.774 0.763 C14 9U4 1 9U4 C6 C2 C 0 1 N N N -11.367 5.138 49.598 -4.270 2.554 -0.471 C6 9U4 2 9U4 C7 C3 C 0 1 N N N -11.982 4.797 50.955 -4.290 1.075 -0.876 C7 9U4 3 9U4 C8 C4 C 0 1 Y N N -10.888 4.706 51.988 -3.280 0.328 -0.041 C8 9U4 4 9U4 C9 C5 C 0 1 Y N N -9.602 5.133 51.836 -2.266 0.915 0.644 C9 9U4 5 9U4 C10 C6 C 0 1 Y N N -8.937 4.848 53.034 -1.540 -0.090 1.290 C10 9U4 6 9U4 C13 C7 C 0 1 N N N -12.251 3.625 53.795 -4.109 -2.010 -0.383 C13 9U4 7 9U4 N2 N1 N 0 1 N N N -9.472 8.266 49.460 -1.087 4.284 -1.155 N2 9U4 8 9U4 C3 C8 C 0 1 N N N -10.468 7.376 49.280 -2.393 3.952 -1.198 C3 9U4 9 9U4 C1 C9 C 0 1 N N N -9.576 9.631 48.939 -0.584 5.386 -1.979 C1 9U4 10 9U4 C15 C10 C 0 1 N N N -14.164 4.085 55.333 -5.663 -3.880 0.180 C15 9U4 11 9U4 C17 C11 C 0 1 N N N -13.143 1.908 55.395 -4.253 -4.093 -1.749 C17 9U4 12 9U4 C18 C12 C 0 1 N N N -11.900 2.398 54.645 -3.313 -2.996 -1.243 C18 9U4 13 9U4 C20 C13 C 0 1 N N N -6.533 4.637 52.496 -0.559 0.412 3.525 C20 9U4 14 9U4 C21 C14 C 0 1 N N N -5.329 4.293 53.371 0.418 1.547 3.858 C21 9U4 15 9U4 C22 C15 C 0 1 N N N -4.889 5.438 54.275 1.846 1.052 3.632 C22 9U4 16 9U4 C23 C16 C 0 1 Y N N -6.054 6.139 54.929 1.982 0.441 2.262 C23 9U4 17 9U4 C24 C17 C 0 1 Y N N -7.340 5.970 54.451 0.876 -0.010 1.557 C24 9U4 18 9U4 C25 C18 C 0 1 Y N N -8.386 6.640 55.083 1.033 -0.575 0.295 C25 9U4 19 9U4 C26 C19 C 0 1 Y N N -8.171 7.476 56.165 2.288 -0.687 -0.264 C26 9U4 20 9U4 C27 C20 C 0 1 Y N N -6.860 7.651 56.649 3.401 -0.232 0.440 C27 9U4 21 9U4 C28 C21 C 0 1 Y N N -5.823 6.969 56.019 3.242 0.331 1.703 C28 9U4 22 9U4 C29 C22 C 0 1 Y N N -6.519 8.507 57.819 4.756 -0.349 -0.156 C29 9U4 23 9U4 C30 C23 C 0 1 Y N N -6.804 9.860 58.053 5.168 0.178 -1.396 C30 9U4 24 9U4 C33 C24 C 0 1 Y N N -5.790 8.073 58.897 5.830 -0.979 0.400 C33 9U4 25 9U4 C34 C25 C 0 1 N N N -4.954 9.050 61.049 8.214 -1.389 -0.257 C34 9U4 26 9U4 C35 C26 C 0 1 N N N -9.357 8.177 56.779 2.455 -1.299 -1.630 C35 9U4 27 9U4 C38 C27 C 0 1 N N N -9.096 5.767 50.554 -2.019 2.404 0.670 C38 9U4 28 9U4 F36 F1 F 0 1 N N N -10.547 7.503 56.491 2.813 -0.304 -2.546 F36 9U4 29 9U4 F37 F2 F 0 1 N N N -9.453 9.474 56.260 3.458 -2.274 -1.585 F37 9U4 30 9U4 N11 N2 N 0 1 Y N N -9.791 4.280 53.859 -2.104 -1.243 1.004 N11 9U4 31 9U4 N12 N3 N 0 1 Y N N -11.022 4.184 53.219 -3.203 -0.998 0.168 N12 9U4 32 9U4 N19 N4 N 0 1 N N N -7.601 5.132 53.348 -0.412 0.098 2.097 N19 9U4 33 9U4 N31 N5 N 0 1 Y N N -6.314 10.213 59.220 6.425 -0.131 -1.571 N31 9U4 34 9U4 N32 N6 N 0 1 Y N N -5.652 9.102 59.762 6.864 -0.857 -0.458 N32 9U4 35 9U4 N5 N7 N 0 1 N N N -10.307 6.137 49.786 -2.875 3.008 -0.366 N5 9U4 36 9U4 O16 O1 O 0 1 N N N -13.719 2.984 56.134 -4.867 -4.744 -0.634 O16 9U4 37 9U4 O4 O2 O 0 1 N N N -11.508 7.658 48.677 -3.135 4.505 -1.986 O4 9U4 38 9U4 H1 H1 H 0 1 N N N -12.214 5.021 55.455 -4.015 -3.217 1.402 H1 9U4 39 9U4 H2 H2 H 0 1 N N N -13.209 5.554 54.058 -5.392 -2.089 1.349 H2 9U4 40 9U4 H3 H3 H 0 1 N N N -12.143 5.546 48.934 -4.790 3.145 -1.225 H3 9U4 41 9U4 H4 H4 H 0 1 N N N -10.941 4.229 49.148 -4.766 2.674 0.493 H4 9U4 42 9U4 H5 H5 H 0 1 N N N -12.695 5.583 51.243 -5.283 0.661 -0.703 H5 9U4 43 9U4 H6 H6 H 0 1 N N N -12.506 3.832 50.889 -4.032 0.981 -1.931 H6 9U4 44 9U4 H7 H7 H 0 1 N N N -12.946 3.328 52.995 -4.871 -1.525 -0.993 H7 9U4 45 9U4 H8 H8 H 0 1 N N N -8.649 7.990 49.957 -0.480 3.792 -0.580 H8 9U4 46 9U4 H9 H9 H 0 1 N N N -8.664 10.191 49.192 -1.098 6.307 -1.706 H9 9U4 47 9U4 H10 H10 H 0 1 N N N -9.695 9.598 47.846 0.487 5.505 -1.812 H10 9U4 48 9U4 H11 H11 H 0 1 N N N -10.448 10.129 49.388 -0.766 5.166 -3.031 H11 9U4 49 9U4 H12 H12 H 0 1 N N N -14.662 4.835 55.965 -6.109 -4.455 0.991 H12 9U4 50 9U4 H13 H13 H 0 1 N N N -14.864 3.732 54.561 -6.451 -3.434 -0.426 H13 9U4 51 9U4 H14 H14 H 0 1 N N N -13.879 1.527 54.672 -5.023 -3.650 -2.380 H14 9U4 52 9U4 H15 H15 H 0 1 N N N -12.858 1.102 56.087 -3.684 -4.822 -2.326 H15 9U4 53 9U4 H16 H16 H 0 1 N N N -11.529 1.595 53.991 -2.877 -2.470 -2.092 H16 9U4 54 9U4 H17 H17 H 0 1 N N N -11.119 2.669 55.371 -2.519 -3.443 -0.645 H17 9U4 55 9U4 H18 H18 H 0 1 N N N -6.872 3.737 51.962 -0.321 -0.467 4.123 H18 9U4 56 9U4 H19 H19 H 0 1 N N N -6.252 5.411 51.767 -1.581 0.732 3.728 H19 9U4 57 9U4 H20 H20 H 0 1 N N N -5.592 3.432 54.003 0.220 2.401 3.210 H20 9U4 58 9U4 H21 H21 H 0 1 N N N -4.488 4.024 52.716 0.294 1.842 4.900 H21 9U4 59 9U4 H22 H22 H 0 1 N N N -4.234 5.035 55.061 2.536 1.891 3.721 H22 9U4 60 9U4 H23 H23 H 0 1 N N N -4.331 6.169 53.672 2.091 0.304 4.386 H23 9U4 61 9U4 H24 H24 H 0 1 N N N -9.393 6.503 54.718 0.168 -0.927 -0.249 H24 9U4 62 9U4 H25 H25 H 0 1 N N N -4.814 7.088 56.386 4.105 0.683 2.248 H25 9U4 63 9U4 H26 H26 H 0 1 N N N -7.342 10.510 57.379 4.550 0.738 -2.083 H26 9U4 64 9U4 H27 H27 H 0 1 N N N -5.393 7.077 59.032 5.849 -1.485 1.354 H27 9U4 65 9U4 H28 H28 H 0 1 N N N -5.023 10.030 61.544 8.272 -2.398 -0.667 H28 9U4 66 9U4 H29 H29 H 0 1 N N N -5.418 8.283 61.687 8.936 -0.749 -0.764 H29 9U4 67 9U4 H30 H30 H 0 1 N N N -3.896 8.797 60.882 8.439 -1.417 0.809 H30 9U4 68 9U4 H31 H31 H 0 1 N N N -9.207 8.221 57.868 1.517 -1.758 -1.941 H31 9U4 69 9U4 H32 H32 H 0 1 N N N -8.486 5.049 49.986 -2.280 2.807 1.649 H32 9U4 70 9U4 H33 H33 H 0 1 N N N -8.496 6.661 50.779 -0.971 2.610 0.453 H33 9U4 71 # 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 9U4 O4 C3 DOUB N N 1 9U4 C1 N2 SING N N 2 9U4 C3 N2 SING N N 3 9U4 C3 N5 SING N N 4 9U4 C6 N5 SING N N 5 9U4 C6 C7 SING N N 6 9U4 N5 C38 SING N N 7 9U4 C38 C9 SING N N 8 9U4 C7 C8 SING N N 9 9U4 C9 C8 DOUB Y N 10 9U4 C9 C10 SING Y N 11 9U4 C8 N12 SING Y N 12 9U4 C20 N19 SING N N 13 9U4 C20 C21 SING N N 14 9U4 C10 N19 SING N N 15 9U4 C10 N11 DOUB Y N 16 9U4 N12 C13 SING N N 17 9U4 N12 N11 SING Y N 18 9U4 N19 C24 SING N N 19 9U4 C21 C22 SING N N 20 9U4 C13 C18 SING N N 21 9U4 C13 C14 SING N N 22 9U4 C22 C23 SING N N 23 9U4 C24 C23 DOUB Y N 24 9U4 C24 C25 SING Y N 25 9U4 C18 C17 SING N N 26 9U4 C14 C15 SING N N 27 9U4 C23 C28 SING Y N 28 9U4 C25 C26 DOUB Y N 29 9U4 C15 O16 SING N N 30 9U4 C17 O16 SING N N 31 9U4 C28 C27 DOUB Y N 32 9U4 C26 C27 SING Y N 33 9U4 C26 C35 SING N N 34 9U4 F37 C35 SING N N 35 9U4 F36 C35 SING N N 36 9U4 C27 C29 SING N N 37 9U4 C29 C30 SING Y N 38 9U4 C29 C33 DOUB Y N 39 9U4 C30 N31 DOUB Y N 40 9U4 C33 N32 SING Y N 41 9U4 N31 N32 SING Y N 42 9U4 N32 C34 SING N N 43 9U4 C14 H1 SING N N 44 9U4 C14 H2 SING N N 45 9U4 C6 H3 SING N N 46 9U4 C6 H4 SING N N 47 9U4 C7 H5 SING N N 48 9U4 C7 H6 SING N N 49 9U4 C13 H7 SING N N 50 9U4 N2 H8 SING N N 51 9U4 C1 H9 SING N N 52 9U4 C1 H10 SING N N 53 9U4 C1 H11 SING N N 54 9U4 C15 H12 SING N N 55 9U4 C15 H13 SING N N 56 9U4 C17 H14 SING N N 57 9U4 C17 H15 SING N N 58 9U4 C18 H16 SING N N 59 9U4 C18 H17 SING N N 60 9U4 C20 H18 SING N N 61 9U4 C20 H19 SING N N 62 9U4 C21 H20 SING N N 63 9U4 C21 H21 SING N N 64 9U4 C22 H22 SING N N 65 9U4 C22 H23 SING N N 66 9U4 C25 H24 SING N N 67 9U4 C28 H25 SING N N 68 9U4 C30 H26 SING N N 69 9U4 C33 H27 SING N N 70 9U4 C34 H28 SING N N 71 9U4 C34 H29 SING N N 72 9U4 C34 H30 SING N N 73 9U4 C35 H31 SING N N 74 9U4 C38 H32 SING N N 75 9U4 C38 H33 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 9U4 SMILES ACDLabs 12.01 "C1COCCC1n6c2CCN(C(NC)=O)Cc2c(N4CCCc3cc(c(cc34)C(F)F)c5cnn(c5)C)n6" 9U4 InChI InChI 1.03 "InChI=1S/C27H33F2N7O2/c1-30-27(37)34-9-5-23-22(16-34)26(32-36(23)19-6-10-38-11-7-19)35-8-3-4-17-12-20(18-14-31-33(2)15-18)21(25(28)29)13-24(17)35/h12-15,19,25H,3-11,16H2,1-2H3,(H,30,37)" 9U4 InChIKey InChI 1.03 CQCWHSDMJBAGDC-UHFFFAOYSA-N 9U4 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)N1CCc2n(nc(N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F)c2C1)C6CCOCC6" 9U4 SMILES CACTVS 3.385 "CNC(=O)N1CCc2n(nc(N3CCCc4cc(c5cnn(C)c5)c(cc34)C(F)F)c2C1)C6CCOCC6" 9U4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1" 9U4 SMILES "OpenEye OEToolkits" 2.0.6 "CNC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1" # 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 9U4 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-N-methyl-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide" 9U4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[7-[bis(fluoranyl)methyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-~{N}-methyl-1-(oxan-4-yl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-5-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9U4 "Create component" 2017-06-09 RCSB 9U4 "Initial release" 2018-02-21 RCSB #