data_9UD # _chem_comp.id 9UD _chem_comp.name "1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 F2 N6 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 2018-03-02 _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 510.579 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9UD _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 5W0L _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 9UD C4 C1 C 0 1 Y N N -32.746 -31.286 -0.165 3.404 -0.159 0.394 C4 9UD 1 9UD C5 C2 C 0 1 Y N N -34.001 -31.223 -0.759 3.267 0.411 1.657 C5 9UD 2 9UD C6 C3 C 0 1 Y N N -35.014 -30.422 -0.243 2.013 0.580 2.212 C6 9UD 3 9UD N1 N1 N 0 1 Y N N -29.792 -33.006 -1.584 6.431 -0.191 -1.614 N1 9UD 4 9UD C7 C4 C 0 1 Y N N -34.758 -29.655 0.899 0.888 0.182 1.503 C7 9UD 5 9UD C8 C5 C 0 1 Y N N -33.499 -29.720 1.493 1.022 -0.389 0.241 C8 9UD 6 9UD N2 N2 N 0 1 N N N -35.784 -28.828 1.428 -0.394 0.349 2.041 N2 9UD 7 9UD C9 C6 C 0 1 Y N N -32.483 -30.519 0.976 2.272 -0.560 -0.313 C9 9UD 8 9UD C10 C7 C 0 1 N N N -31.125 -30.518 1.662 2.415 -1.180 -1.679 C10 9UD 9 9UD C11 C8 C 0 1 N N N -36.960 -28.566 0.581 -0.530 0.664 3.469 C11 9UD 10 9UD C12 C9 C 0 1 N N N -37.440 -29.865 -0.013 0.498 1.751 3.809 C12 9UD 11 9UD N3 N3 N 0 1 Y N N -35.357 -28.967 3.763 -2.248 -0.872 1.076 N3 9UD 12 9UD C13 C10 C 0 1 N N N -36.364 -30.404 -0.913 1.902 1.191 3.585 C13 9UD 13 9UD C14 C11 C 0 1 Y N N -35.657 -28.262 2.700 -1.528 0.218 1.230 C14 9UD 14 9UD C15 C12 C 0 1 N N N -34.982 -28.507 6.151 -4.326 -1.523 -0.259 C15 9UD 15 9UD N4 N4 N 0 1 Y N N -35.285 -28.047 4.785 -3.291 -0.586 0.184 N4 9UD 16 9UD N N5 N 0 1 Y N N -30.731 -33.974 -1.542 6.837 -0.937 -0.501 N 9UD 17 9UD C C13 C 0 1 N N N -30.393 -35.322 -1.981 8.161 -1.529 -0.299 C 9UD 18 9UD O O1 O 0 1 N N N -34.749 -30.670 7.991 -5.468 -4.132 -0.186 O 9UD 19 9UD C1 C14 C 0 1 Y N N -31.903 -33.542 -1.059 5.797 -1.015 0.355 C1 9UD 20 9UD C16 C15 C 0 1 N N N -33.798 -29.454 6.133 -5.114 -2.030 0.952 C16 9UD 21 9UD C17 C16 C 0 1 N N N -33.579 -30.006 7.517 -6.140 -3.066 0.487 C17 9UD 22 9UD C18 C17 C 0 1 N N N -35.829 -29.742 8.114 -4.753 -3.725 -1.355 C18 9UD 23 9UD C19 C18 C 0 1 N N N -36.206 -29.171 6.769 -3.671 -2.715 -0.964 C19 9UD 24 9UD C2 C19 C 0 1 Y N N -31.740 -32.212 -0.751 4.753 -0.335 -0.200 C2 9UD 25 9UD C20 C20 C 0 1 Y N N -35.540 -26.792 4.369 -3.175 0.700 -0.194 C20 9UD 26 9UD C21 C21 C 0 1 Y N N -35.799 -26.845 3.029 -2.095 1.222 0.440 C21 9UD 27 9UD C22 C22 C 0 1 N N N -36.164 -25.628 2.225 -1.637 2.652 0.284 C22 9UD 28 9UD C23 C23 C 0 1 N N N -36.291 -24.482 4.444 -3.830 2.967 -0.936 C23 9UD 29 9UD C24 C24 C 0 1 N N N -35.536 -25.556 5.209 -4.057 1.465 -1.148 C24 9UD 30 9UD C25 C25 C 0 1 N N N -35.352 -23.281 2.574 -1.763 3.979 -1.778 C25 9UD 31 9UD C26 C26 C 0 1 N N N -35.107 -23.149 1.094 -0.308 4.335 -1.607 C26 9UD 32 9UD C3 C27 C 0 1 Y N N -30.404 -31.937 -1.109 5.188 0.171 -1.441 C3 9UD 33 9UD F F1 F 0 1 N N N -31.204 -29.913 2.876 3.506 -2.056 -1.682 F 9UD 34 9UD F1 F2 F 0 1 N N N -30.771 -31.811 1.891 1.249 -1.885 -1.995 F1 9UD 35 9UD N5 N6 N 0 1 N N N -35.882 -24.440 3.034 -2.386 3.229 -0.847 N5 9UD 36 9UD O1 O2 O 0 1 N N N -35.057 -22.381 3.356 -2.372 4.368 -2.751 O1 9UD 37 9UD H1 H1 H 0 1 N N N -34.194 -31.811 -1.644 4.145 0.721 2.205 H1 9UD 38 9UD H2 H2 H 0 1 N N N -33.306 -29.134 2.379 0.144 -0.699 -0.305 H2 9UD 39 9UD H3 H3 H 0 1 N N N -30.396 -30.014 1.011 2.577 -0.395 -2.419 H3 9UD 40 9UD H4 H4 H 0 1 N N N -36.685 -27.871 -0.226 -1.536 1.031 3.672 H4 9UD 41 9UD H5 H5 H 0 1 N N N -37.761 -28.122 1.190 -0.336 -0.228 4.064 H5 9UD 42 9UD H6 H6 H 0 1 N N N -38.357 -29.691 -0.595 0.342 2.616 3.164 H6 9UD 43 9UD H7 H7 H 0 1 N N N -37.647 -30.587 0.791 0.383 2.048 4.852 H7 9UD 44 9UD H8 H8 H 0 1 N N N -36.305 -29.772 -1.811 2.109 0.429 4.336 H8 9UD 45 9UD H9 H9 H 0 1 N N N -36.628 -31.431 -1.204 2.630 1.997 3.680 H9 9UD 46 9UD H10 H10 H 0 1 N N N -34.717 -27.636 6.768 -5.003 -1.019 -0.949 H10 9UD 47 9UD H11 H11 H 0 1 N N N -29.342 -35.350 -2.306 8.805 -0.814 0.213 H11 9UD 48 9UD H12 H12 H 0 1 N N N -30.538 -36.026 -1.148 8.068 -2.431 0.305 H12 9UD 49 9UD H13 H13 H 0 1 N N N -31.044 -35.608 -2.821 8.596 -1.783 -1.266 H13 9UD 50 9UD H14 H14 H 0 1 N N N -32.803 -34.126 -0.935 5.792 -1.524 1.308 H14 9UD 51 9UD H15 H15 H 0 1 N N N -34.000 -30.281 5.436 -4.429 -2.490 1.665 H15 9UD 52 9UD H16 H16 H 0 1 N N N -32.898 -28.911 5.808 -5.629 -1.195 1.428 H16 9UD 53 9UD H17 H17 H 0 1 N N N -32.744 -30.722 7.491 -6.849 -2.595 -0.194 H17 9UD 54 9UD H18 H18 H 0 1 N N N -33.332 -29.179 8.200 -6.674 -3.462 1.351 H18 9UD 55 9UD H19 H19 H 0 1 N N N -35.525 -28.922 8.781 -4.288 -4.595 -1.818 H19 9UD 56 9UD H20 H20 H 0 1 N N N -36.700 -30.259 8.543 -5.444 -3.263 -2.061 H20 9UD 57 9UD H21 H21 H 0 1 N N N -37.005 -28.426 6.896 -3.154 -2.370 -1.859 H21 9UD 58 9UD H22 H22 H 0 1 N N N -36.559 -29.979 6.111 -2.957 -3.189 -0.290 H22 9UD 59 9UD H23 H23 H 0 1 N N N -35.567 -25.599 1.302 -1.851 3.212 1.194 H23 9UD 60 9UD H24 H24 H 0 1 N N N -37.233 -25.658 1.969 -0.568 2.678 0.073 H24 9UD 61 9UD H25 H25 H 0 1 N N N -36.087 -23.504 4.905 -4.251 3.521 -1.775 H25 9UD 62 9UD H26 H26 H 0 1 N N N -37.369 -24.695 4.498 -4.316 3.281 -0.012 H26 9UD 63 9UD H27 H27 H 0 1 N N N -36.034 -25.753 6.170 -3.803 1.199 -2.174 H27 9UD 64 9UD H28 H28 H 0 1 N N N -34.502 -25.230 5.392 -5.102 1.222 -0.954 H28 9UD 65 9UD H29 H29 H 0 1 N N N -34.652 -22.170 0.883 0.077 3.866 -0.702 H29 9UD 66 9UD H30 H30 H 0 1 N N N -34.428 -23.948 0.762 0.256 3.980 -2.470 H30 9UD 67 9UD H31 H31 H 0 1 N N N -36.062 -23.233 0.555 -0.206 5.417 -1.528 H31 9UD 68 9UD H32 H32 H 0 1 N N N -29.938 -30.968 -1.007 4.596 0.757 -2.129 H32 9UD 69 # 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 9UD C N SING N N 1 9UD N1 N SING Y N 2 9UD N1 C3 DOUB Y N 3 9UD N C1 SING Y N 4 9UD C3 C2 SING Y N 5 9UD C1 C2 DOUB Y N 6 9UD C13 C6 SING N N 7 9UD C13 C12 SING N N 8 9UD C5 C6 DOUB Y N 9 9UD C5 C4 SING Y N 10 9UD C2 C4 SING N N 11 9UD C6 C7 SING Y N 12 9UD C4 C9 DOUB Y N 13 9UD C12 C11 SING N N 14 9UD C11 N2 SING N N 15 9UD C7 N2 SING N N 16 9UD C7 C8 DOUB Y N 17 9UD C9 C8 SING Y N 18 9UD C9 C10 SING N N 19 9UD C26 C25 SING N N 20 9UD N2 C14 SING N N 21 9UD C10 F1 SING N N 22 9UD C10 F SING N N 23 9UD C22 C21 SING N N 24 9UD C22 N5 SING N N 25 9UD C25 N5 SING N N 26 9UD C25 O1 DOUB N N 27 9UD C14 C21 SING Y N 28 9UD C14 N3 DOUB Y N 29 9UD C21 C20 DOUB Y N 30 9UD N5 C23 SING N N 31 9UD N3 N4 SING Y N 32 9UD C20 N4 SING Y N 33 9UD C20 C24 SING N N 34 9UD C23 C24 SING N N 35 9UD N4 C15 SING N N 36 9UD C16 C15 SING N N 37 9UD C16 C17 SING N N 38 9UD C15 C19 SING N N 39 9UD C19 C18 SING N N 40 9UD C17 O SING N N 41 9UD O C18 SING N N 42 9UD C5 H1 SING N N 43 9UD C8 H2 SING N N 44 9UD C10 H3 SING N N 45 9UD C11 H4 SING N N 46 9UD C11 H5 SING N N 47 9UD C12 H6 SING N N 48 9UD C12 H7 SING N N 49 9UD C13 H8 SING N N 50 9UD C13 H9 SING N N 51 9UD C15 H10 SING N N 52 9UD C H11 SING N N 53 9UD C H12 SING N N 54 9UD C H13 SING N N 55 9UD C1 H14 SING N N 56 9UD C16 H15 SING N N 57 9UD C16 H16 SING N N 58 9UD C17 H17 SING N N 59 9UD C17 H18 SING N N 60 9UD C18 H19 SING N N 61 9UD C18 H20 SING N N 62 9UD C19 H21 SING N N 63 9UD C19 H22 SING N N 64 9UD C22 H23 SING N N 65 9UD C22 H24 SING N N 66 9UD C23 H25 SING N N 67 9UD C23 H26 SING N N 68 9UD C24 H27 SING N N 69 9UD C24 H28 SING N N 70 9UD C26 H29 SING N N 71 9UD C26 H30 SING N N 72 9UD C26 H31 SING N N 73 9UD C3 H32 SING N N 74 # 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 9UD SMILES ACDLabs 12.01 "c1(c(cc2c(c1)CCCN2c4nn(C3CCOCC3)c5CCN(Cc45)C(=O)C)C(F)F)c6cn(nc6)C" 9UD InChI InChI 1.03 "InChI=1S/C27H32F2N6O2/c1-17(36)33-9-5-24-23(16-33)27(31-35(24)20-6-10-37-11-7-20)34-8-3-4-18-12-21(19-14-30-32(2)15-19)22(26(28)29)13-25(18)34/h12-15,20,26H,3-11,16H2,1-2H3" 9UD InChIKey InChI 1.03 LWXLECMNBTVASW-UHFFFAOYSA-N 9UD SMILES_CANONICAL CACTVS 3.385 "Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O" 9UD SMILES CACTVS 3.385 "Cn1cc(cn1)c2cc3CCCN(c3cc2C(F)F)c4nn(C5CCOCC5)c6CCN(Cc46)C(C)=O" 9UD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1" 9UD SMILES "OpenEye OEToolkits" 2.0.6 "CC(=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 9UD "SYSTEMATIC NAME" ACDLabs 12.01 "1-{3-[7-(difluoromethyl)-6-(1-methyl-1H-pyrazol-4-yl)-3,4-dihydroquinolin-1(2H)-yl]-1-(oxan-4-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}ethan-1-one" 9UD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3-[7-[bis(fluoranyl)methyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2~{H}-quinolin-1-yl]-1-(oxan-4-yl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-5-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9UD "Create component" 2017-06-09 RCSB 9UD "Initial release" 2018-03-07 RCSB #