data_9WA # _chem_comp.id 9WA _chem_comp.name "(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H24 Cl F3 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-16 _chem_comp.pdbx_modified_date 2017-12-22 _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 605.009 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9WA _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 5W4V _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 9WA C4 C1 C 0 1 Y N N 65.433 23.150 -20.138 -1.806 -0.170 1.546 C4 9WA 1 9WA C16 C2 C 0 1 Y N N 65.982 25.011 -27.934 5.595 -1.824 0.143 C16 9WA 2 9WA C12 C3 C 0 1 Y N N 64.506 26.262 -26.554 4.869 -0.394 -1.638 C12 9WA 3 9WA C26 C4 C 0 1 Y N N 67.947 20.932 -19.855 -4.660 0.513 -1.540 C26 9WA 4 9WA C3 C5 C 0 1 Y N N 65.519 24.459 -20.540 -0.890 -1.060 2.018 C3 9WA 5 9WA C15 C6 C 0 1 Y N N 64.989 24.863 -28.870 6.648 -0.969 0.404 C15 9WA 6 9WA C13 C7 C 0 1 Y N N 63.512 26.114 -27.491 5.923 0.462 -1.386 C13 9WA 7 9WA C27 C8 C 0 1 Y N N 69.021 20.440 -19.159 -5.887 -0.130 -1.582 C27 9WA 8 9WA C18 C9 C 0 1 Y N N 61.618 24.750 -31.402 9.264 2.737 -0.204 C18 9WA 9 9WA C6 C10 C 0 1 Y N N 66.008 22.459 -22.336 -0.614 0.079 -0.517 C6 9WA 10 9WA C19 C11 C 0 1 Y N N 60.875 25.574 -30.522 9.679 1.898 0.836 C19 9WA 11 9WA C29 C12 C 0 1 Y N N 66.733 19.050 -19.140 -4.669 0.202 0.827 C29 9WA 12 9WA C22 C13 C 0 1 Y N N 63.983 20.435 -18.526 -3.253 2.473 2.023 C22 9WA 13 9WA C17 C14 C 0 1 Y N N 62.825 24.579 -30.765 8.157 2.194 -0.762 C17 9WA 14 9WA C23 C15 C 0 1 Y N N 62.129 20.502 -19.561 -2.714 4.527 1.635 C23 9WA 15 9WA C7 C16 C 0 1 Y N N 66.089 23.775 -22.730 0.353 -0.829 -0.060 C7 9WA 16 9WA C11 C17 C 0 1 Y N N 65.745 25.707 -26.774 4.708 -1.539 -0.879 C11 9WA 17 9WA C5 C18 C 0 1 Y N N 65.683 22.144 -21.038 -1.671 0.396 0.281 C5 9WA 18 9WA C25 C19 C 0 1 Y N N 66.769 20.229 -19.849 -4.044 0.680 -0.309 C25 9WA 19 9WA C9 C20 C 0 1 Y N N 66.491 25.436 -24.400 2.365 -2.071 -0.349 C9 9WA 20 9WA C2 C21 C 0 1 Y N N 65.845 24.788 -21.832 0.214 -1.411 1.224 C2 9WA 21 9WA C14 C22 C 0 1 Y N N 63.750 25.416 -28.651 6.815 0.178 -0.360 C14 9WA 22 9WA C8 C23 C 0 1 Y N N 66.416 24.118 -24.021 1.462 -1.182 -0.857 C8 9WA 23 9WA C28 C24 C 0 1 Y N N 68.892 19.256 -18.475 -6.452 -0.581 -0.404 C28 9WA 24 9WA C21 C25 C 0 1 Y N N 64.314 20.596 -19.854 -2.811 2.526 0.753 C21 9WA 25 9WA C1 C26 C 0 1 Y N N 66.232 26.373 -23.431 2.173 -2.605 0.930 C1 9WA 26 9WA C24 C27 C 0 1 N N N 62.929 20.805 -21.917 -1.940 4.365 -0.751 C24 9WA 27 9WA C C28 C 0 1 N N N 65.648 28.465 -22.805 2.837 -4.004 2.730 C 9WA 28 9WA C10 C29 C 0 1 N N N 66.845 25.853 -25.782 3.565 -2.477 -1.166 C10 9WA 29 9WA C20 C30 C 0 1 N N R 65.579 20.727 -20.596 -2.709 1.372 -0.212 C20 9WA 30 9WA C30 C31 C 0 1 N N N 70.059 18.724 -17.721 -7.786 -1.281 -0.438 C30 9WA 31 9WA N3 N1 N 0 1 Y N N 62.626 20.373 -18.352 -3.186 3.710 2.537 N3 9WA 32 9WA N5 N2 N 0 1 Y N N 67.762 18.551 -18.454 -5.837 -0.405 0.749 N5 9WA 33 9WA N2 N3 N 0 1 Y N N 61.560 25.893 -29.421 8.851 0.886 0.901 N2 9WA 34 9WA N N4 N 0 1 Y N N 65.916 26.074 -22.173 1.133 -2.277 1.666 N 9WA 35 9WA N1 N5 N 0 1 Y N N 62.738 25.277 -29.595 7.881 1.049 -0.097 N1 9WA 36 9WA N4 N6 N 0 1 Y N N 63.113 20.640 -20.494 -2.472 3.829 0.505 N4 9WA 37 9WA O1 O1 O 0 1 N N N 65.444 19.925 -21.757 -2.330 1.860 -1.500 O1 9WA 38 9WA O O2 O 0 1 N N N 66.313 27.698 -23.801 3.079 -3.488 1.420 O 9WA 39 9WA F2 F1 F 0 1 N N N 70.797 19.702 -17.126 -7.586 -2.657 -0.599 F2 9WA 40 9WA F F2 F 0 1 N N N 69.688 17.873 -16.728 -8.467 -1.046 0.761 F 9WA 41 9WA F1 F3 F 0 1 N N N 70.927 18.039 -18.513 -8.542 -0.792 -1.508 F1 9WA 42 9WA CL CL1 CL 0 0 N N N 66.731 22.885 -25.179 1.674 -0.503 -2.441 CL 9WA 43 9WA H4 H1 H 0 1 N N N 65.170 22.912 -19.118 -2.654 0.097 2.160 H4 9WA 44 9WA H16 H2 H 0 1 N N N 66.955 24.578 -28.111 5.468 -2.719 0.734 H16 9WA 45 9WA H12 H3 H 0 1 N N N 64.315 26.814 -25.646 4.174 -0.175 -2.436 H12 9WA 46 9WA H26 H4 H 0 1 N N N 68.027 21.861 -20.401 -4.192 0.873 -2.445 H26 9WA 47 9WA H3 H5 H 0 1 N N N 65.326 25.246 -19.826 -1.011 -1.493 3.000 H3 9WA 48 9WA H15 H6 H 0 1 N N N 65.181 24.312 -29.779 7.340 -1.191 1.203 H15 9WA 49 9WA H13 H7 H 0 1 N N N 62.539 26.548 -27.315 6.052 1.351 -1.985 H13 9WA 50 9WA H27 H8 H 0 1 N N N 69.958 20.977 -19.149 -6.396 -0.276 -2.524 H27 9WA 51 9WA H18 H9 H 0 1 N N N 61.308 24.348 -32.355 9.740 3.659 -0.505 H18 9WA 52 9WA H6 H10 H 0 1 N N N 66.200 21.671 -23.049 -0.520 0.525 -1.497 H6 9WA 53 9WA H19 H11 H 0 1 N N N 59.867 25.907 -30.719 10.535 2.058 1.475 H19 9WA 54 9WA H29 H12 H 0 1 N N N 65.809 18.491 -19.139 -4.196 0.327 1.789 H29 9WA 55 9WA H22 H13 H 0 1 N N N 64.703 20.366 -17.724 -3.605 1.591 2.537 H22 9WA 56 9WA H17 H14 H 0 1 N N N 63.671 24.008 -31.119 7.595 2.601 -1.589 H17 9WA 57 9WA H23 H15 H 0 1 N N N 61.073 20.499 -19.787 -2.551 5.586 1.768 H23 9WA 58 9WA H242 H16 H 0 0 N N N 61.854 20.804 -22.151 -2.765 4.685 -1.387 H242 9WA 59 9WA H241 H17 H 0 0 N N N 63.372 21.760 -22.236 -1.294 5.217 -0.537 H241 9WA 60 9WA H243 H18 H 0 0 N N N 63.421 19.977 -22.449 -1.365 3.592 -1.261 H243 9WA 61 9WA "H'1" H19 H 0 1 N N N 65.694 29.531 -23.071 3.635 -4.697 3.000 "H'1" 9WA 62 9WA "H'2" H20 H 0 1 N N N 64.596 28.149 -22.740 2.813 -3.182 3.446 "H'2" 9WA 63 9WA "H'3" H21 H 0 1 N N N 66.139 28.308 -21.833 1.881 -4.527 2.745 "H'3" 9WA 64 9WA H103 H22 H 0 0 N N N 67.694 25.240 -26.118 3.315 -2.433 -2.226 H103 9WA 65 9WA H102 H23 H 0 0 N N N 67.145 26.911 -25.755 3.855 -3.495 -0.903 H102 9WA 66 9WA H1 H24 H 0 1 N N N 65.375 19.012 -21.505 -2.245 1.171 -2.172 H1 9WA 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 9WA C18 C17 DOUB Y N 1 9WA C18 C19 SING Y N 2 9WA C17 N1 SING Y N 3 9WA C19 N2 DOUB Y N 4 9WA N1 N2 SING Y N 5 9WA N1 C14 SING N N 6 9WA C15 C14 DOUB Y N 7 9WA C15 C16 SING Y N 8 9WA C14 C13 SING Y N 9 9WA C16 C11 DOUB Y N 10 9WA C13 C12 DOUB Y N 11 9WA C11 C12 SING Y N 12 9WA C11 C10 SING N N 13 9WA C10 C9 SING N N 14 9WA CL C8 SING N N 15 9WA C9 C8 DOUB Y N 16 9WA C9 C1 SING Y N 17 9WA C8 C7 SING Y N 18 9WA O C1 SING N N 19 9WA O C SING N N 20 9WA C1 N DOUB Y N 21 9WA C7 C6 DOUB Y N 22 9WA C7 C2 SING Y N 23 9WA C6 C5 SING Y N 24 9WA N C2 SING Y N 25 9WA C24 N4 SING N N 26 9WA C2 C3 DOUB Y N 27 9WA O1 C20 SING N N 28 9WA C5 C20 SING N N 29 9WA C5 C4 DOUB Y N 30 9WA C20 C21 SING N N 31 9WA C20 C25 SING N N 32 9WA C3 C4 SING Y N 33 9WA N4 C21 SING Y N 34 9WA N4 C23 SING Y N 35 9WA C26 C25 DOUB Y N 36 9WA C26 C27 SING Y N 37 9WA C21 C22 DOUB Y N 38 9WA C25 C29 SING Y N 39 9WA C23 N3 DOUB Y N 40 9WA C27 C28 DOUB Y N 41 9WA C29 N5 DOUB Y N 42 9WA C22 N3 SING Y N 43 9WA F1 C30 SING N N 44 9WA C28 N5 SING Y N 45 9WA C28 C30 SING N N 46 9WA C30 F2 SING N N 47 9WA C30 F SING N N 48 9WA C4 H4 SING N N 49 9WA C16 H16 SING N N 50 9WA C12 H12 SING N N 51 9WA C26 H26 SING N N 52 9WA C3 H3 SING N N 53 9WA C15 H15 SING N N 54 9WA C13 H13 SING N N 55 9WA C27 H27 SING N N 56 9WA C18 H18 SING N N 57 9WA C6 H6 SING N N 58 9WA C19 H19 SING N N 59 9WA C29 H29 SING N N 60 9WA C22 H22 SING N N 61 9WA C17 H17 SING N N 62 9WA C23 H23 SING N N 63 9WA C24 H242 SING N N 64 9WA C24 H241 SING N N 65 9WA C24 H243 SING N N 66 9WA C "H'1" SING N N 67 9WA C "H'2" SING N N 68 9WA C "H'3" SING N N 69 9WA C10 H103 SING N N 70 9WA C10 H102 SING N N 71 9WA O1 H1 SING N N 72 # 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 9WA SMILES ACDLabs 12.01 "c1cc4c(cc1C(c2ccc(nc2)C(F)(F)F)(c3cncn3C)O)c(c(c(n4)OC)Cc5ccc(cc5)n6cccn6)Cl" 9WA InChI InChI 1.03 "InChI=1S/C31H24ClF3N6O2/c1-40-18-36-17-27(40)30(42,21-7-11-26(37-16-21)31(33,34)35)20-6-10-25-23(15-20)28(32)24(29(39-25)43-2)14-19-4-8-22(9-5-19)41-13-3-12-38-41/h3-13,15-18,42H,14H2,1-2H3/t30-/m1/s1" 9WA InChIKey InChI 1.03 LZOGZAYEBDXEJA-SSEXGKCCSA-N 9WA SMILES_CANONICAL CACTVS 3.385 "COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C@@](O)(c5ccc(nc5)C(F)(F)F)c6cncn6C" 9WA SMILES CACTVS 3.385 "COc1nc2ccc(cc2c(Cl)c1Cc3ccc(cc3)n4cccn4)[C](O)(c5ccc(nc5)C(F)(F)F)c6cncn6C" 9WA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cncc1[C@@](c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6ccc(nc6)C(F)(F)F)O" 9WA SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cncc1C(c2ccc3c(c2)c(c(c(n3)OC)Cc4ccc(cc4)n5cccn5)Cl)(c6ccc(nc6)C(F)(F)F)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 9WA "SYSTEMATIC NAME" ACDLabs 12.01 "(R)-(4-chloro-2-methoxy-3-{[4-(1H-pyrazol-1-yl)phenyl]methyl}quinolin-6-yl)(1-methyl-1H-imidazol-5-yl)[6-(trifluoromethyl)pyridin-3-yl]methanol" 9WA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{R})-[4-chloranyl-2-methoxy-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)pyridin-3-yl]methanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9WA "Create component" 2017-06-16 RCSB 9WA "Initial release" 2017-12-27 RCSB #