data_88J # _chem_comp.id 88J _chem_comp.name "(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H24 Cl N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-01-10 _chem_comp.pdbx_modified_date 2017-03-31 _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 469.965 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 88J _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 5UFR _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 88J C18 C1 C 0 1 Y N N 18.071 14.153 -22.034 6.926 1.657 0.958 C18 88J 1 88J C17 C2 C 0 1 Y N N 17.124 15.135 -22.213 6.089 2.279 0.049 C17 88J 2 88J C19 C3 C 0 1 Y N N 18.689 14.011 -20.815 6.548 0.465 1.550 C19 88J 3 88J C16 C4 C 0 1 Y N N 16.793 15.983 -21.181 4.872 1.714 -0.273 C16 88J 4 88J C20 C5 C 0 1 Y N N 18.359 14.859 -19.785 5.331 -0.107 1.241 C20 88J 5 88J C8 C6 C 0 1 Y N N 16.885 20.673 -15.895 -1.582 -1.335 -0.742 C8 88J 6 88J C7 C7 C 0 1 Y N N 16.601 19.333 -15.760 -0.402 -1.936 -1.061 C7 88J 7 88J C30 C8 C 0 1 Y N N 20.079 22.600 -16.550 -3.785 -0.605 2.339 C30 88J 8 88J C34 C9 C 0 1 Y N N 18.506 23.568 -15.073 -4.658 -1.306 0.237 C34 88J 9 88J C10 C10 C 0 1 Y N N 17.522 20.295 -18.141 -0.451 0.518 0.270 C10 88J 10 88J C31 C11 C 0 1 Y N N 21.061 22.905 -15.636 -4.604 -1.539 2.946 C31 88J 11 88J C33 C12 C 0 1 Y N N 19.556 23.834 -14.220 -5.448 -2.216 0.913 C33 88J 12 88J C24 C13 C 0 1 Y N N 15.215 23.380 -16.812 -3.156 0.808 -2.265 C24 88J 13 88J C26 C14 C 0 1 Y N N 15.438 25.453 -17.192 -5.025 1.877 -2.415 C26 88J 14 88J C11 C15 C 0 1 Y N N 17.234 18.955 -17.994 0.783 -0.078 -0.034 C11 88J 15 88J C15 C16 C 0 1 Y N N 17.410 15.839 -19.961 4.486 0.513 0.321 C15 88J 16 88J C14 C17 C 0 1 Y N N 17.123 16.722 -18.865 3.180 -0.099 -0.020 C14 88J 17 88J C9 C18 C 0 1 Y N N 17.345 21.168 -17.091 -1.608 -0.112 -0.078 C9 88J 18 88J C29 C19 C 0 1 Y N N 18.775 22.940 -16.261 -3.809 -0.482 0.959 C29 88J 19 88J C6 C20 C 0 1 Y N N 16.770 18.451 -16.802 0.812 -1.321 -0.715 C6 88J 20 88J C12 C21 C 0 1 Y N N 17.399 18.058 -19.018 1.999 0.545 0.311 C12 88J 21 88J C23 C22 C 0 1 Y N N 16.544 23.547 -17.126 -3.606 0.983 -1.008 C23 88J 22 88J C4 C23 C 0 1 Y N N 16.649 16.287 -17.649 3.129 -1.344 -0.684 C4 88J 23 88J C28 C24 C 0 1 N N N 17.868 25.592 -17.754 -5.649 2.070 0.012 C28 88J 24 88J C1 C25 C 0 1 N N N 15.413 14.327 -18.332 4.349 -3.342 -0.452 C1 88J 25 88J C3 C26 C 0 1 N N N 16.249 14.628 -16.037 4.507 -2.013 -2.470 C3 88J 26 88J C21 C27 C 0 1 N N S 17.677 22.618 -17.227 -2.931 0.524 0.259 C21 88J 27 88J N32 N1 N 0 1 Y N N 20.827 23.518 -14.475 -5.400 -2.306 2.227 N32 88J 28 88J N25 N2 N 0 1 Y N N 14.530 24.567 -16.853 -4.041 1.367 -3.104 N25 88J 29 88J N5 N3 N 0 1 Y N N 16.473 17.155 -16.646 1.982 -1.900 -1.010 N5 88J 30 88J N27 N4 N 0 1 Y N N 16.665 24.884 -17.363 -4.792 1.659 -1.102 N27 88J 31 88J N2 N5 N 0 1 N N N 16.386 14.919 -17.450 4.311 -1.985 -1.014 N2 88J 32 88J O22 O1 O 0 1 N N N 18.238 22.822 -18.509 -2.716 1.646 1.117 O22 88J 33 88J CL13 CL1 CL 0 0 N N N 17.968 18.613 -20.545 2.016 2.077 1.128 CL13 88J 34 88J H46 H1 H 0 1 N N N 18.328 13.495 -22.851 7.879 2.101 1.203 H46 88J 35 88J H45 H2 H 0 1 N N N 16.637 15.241 -23.171 6.390 3.210 -0.410 H45 88J 36 88J H47 H3 H 0 1 N N N 19.429 13.238 -20.667 7.207 -0.018 2.256 H47 88J 37 88J H44 H4 H 0 1 N N N 16.054 16.756 -21.329 4.220 2.201 -0.982 H44 88J 38 88J H48 H5 H 0 1 N N N 18.849 14.755 -18.828 5.037 -1.037 1.704 H48 88J 39 88J H42 H6 H 0 1 N N N 16.745 21.339 -15.056 -2.512 -1.813 -1.011 H42 88J 40 88J H41 H7 H 0 1 N N N 16.236 18.965 -14.812 -0.400 -2.884 -1.580 H41 88J 41 88J H55 H8 H 0 1 N N N 20.325 22.103 -17.477 -3.139 0.024 2.934 H55 88J 42 88J H58 H9 H 0 1 N N N 17.496 23.848 -14.811 -4.703 -1.237 -0.840 H58 88J 43 88J H43 H10 H 0 1 N N N 17.889 20.663 -19.087 -0.482 1.465 0.788 H43 88J 44 88J H56 H11 H 0 1 N N N 22.079 22.633 -15.872 -4.592 -1.641 4.021 H56 88J 45 88J H57 H12 H 0 1 N N N 19.336 24.330 -13.286 -6.113 -2.862 0.358 H57 88J 46 88J H50 H13 H 0 1 N N N 14.766 22.430 -16.563 -2.241 0.310 -2.548 H50 88J 47 88J H51 H14 H 0 1 N N N 15.237 26.506 -17.320 -5.882 2.390 -2.826 H51 88J 48 88J H54 H15 H 0 1 N N N 18.708 24.884 -17.815 -6.366 1.279 0.230 H54 88J 49 88J H53 H16 H 0 1 N N N 17.714 26.062 -18.736 -5.035 2.257 0.893 H53 88J 50 88J H52 H17 H 0 1 N N N 18.096 26.367 -17.008 -6.185 2.981 -0.258 H52 88J 51 88J H36 H18 H 0 1 N N N 15.292 13.262 -18.083 3.515 -3.922 -0.847 H36 88J 52 88J H37 H19 H 0 1 N N N 14.449 14.843 -18.214 5.288 -3.823 -0.726 H37 88J 53 88J H35 H20 H 0 1 N N N 15.755 14.423 -19.373 4.272 -3.287 0.634 H35 88J 54 88J H38 H21 H 0 1 N N N 17.048 15.137 -15.478 4.457 -0.998 -2.862 H38 88J 55 88J H39 H22 H 0 1 N N N 15.270 14.984 -15.683 5.483 -2.443 -2.697 H39 88J 56 88J H40 H23 H 0 1 N N N 16.324 13.542 -15.877 3.727 -2.620 -2.930 H40 88J 57 88J H49 H24 H 0 1 N N N 18.980 22.241 -18.626 -2.284 1.425 1.954 H49 88J 58 # 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 88J C17 C18 DOUB Y N 1 88J C17 C16 SING Y N 2 88J C18 C19 SING Y N 3 88J C16 C15 DOUB Y N 4 88J C19 C20 DOUB Y N 5 88J CL13 C12 SING N N 6 88J C15 C20 SING Y N 7 88J C15 C14 SING N N 8 88J C12 C14 DOUB Y N 9 88J C12 C11 SING Y N 10 88J C14 C4 SING Y N 11 88J O22 C21 SING N N 12 88J C1 N2 SING N N 13 88J C10 C11 DOUB Y N 14 88J C10 C9 SING Y N 15 88J C11 C6 SING Y N 16 88J C28 N27 SING N N 17 88J C4 N2 SING N N 18 88J C4 N5 DOUB Y N 19 88J N2 C3 SING N N 20 88J N27 C26 SING Y N 21 88J N27 C23 SING Y N 22 88J C21 C23 SING N N 23 88J C21 C9 SING N N 24 88J C21 C29 SING N N 25 88J C26 N25 DOUB Y N 26 88J C23 C24 DOUB Y N 27 88J C9 C8 DOUB Y N 28 88J N25 C24 SING Y N 29 88J C6 N5 SING Y N 30 88J C6 C7 DOUB Y N 31 88J C30 C29 DOUB Y N 32 88J C30 C31 SING Y N 33 88J C29 C34 SING Y N 34 88J C8 C7 SING Y N 35 88J C31 N32 DOUB Y N 36 88J C34 C33 DOUB Y N 37 88J N32 C33 SING Y N 38 88J C18 H46 SING N N 39 88J C17 H45 SING N N 40 88J C19 H47 SING N N 41 88J C16 H44 SING N N 42 88J C20 H48 SING N N 43 88J C8 H42 SING N N 44 88J C7 H41 SING N N 45 88J C30 H55 SING N N 46 88J C34 H58 SING N N 47 88J C10 H43 SING N N 48 88J C31 H56 SING N N 49 88J C33 H57 SING N N 50 88J C24 H50 SING N N 51 88J C26 H51 SING N N 52 88J C28 H54 SING N N 53 88J C28 H53 SING N N 54 88J C28 H52 SING N N 55 88J C1 H36 SING N N 56 88J C1 H37 SING N N 57 88J C1 H35 SING N N 58 88J C3 H38 SING N N 59 88J C3 H39 SING N N 60 88J C3 H40 SING N N 61 88J O22 H49 SING N N 62 # 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 88J SMILES ACDLabs 12.01 "c1ccc(cc1)c3c(N(C)C)nc2ccc(cc2c3Cl)C(c4ccncc4)(c5cncn5C)O" 88J InChI InChI 1.03 "InChI=1S/C27H24ClN5O/c1-32(2)26-24(18-7-5-4-6-8-18)25(28)21-15-20(9-10-22(21)31-26)27(34,19-11-13-29-14-12-19)23-16-30-17-33(23)3/h4-17,34H,1-3H3/t27-/m1/s1" 88J InChIKey InChI 1.03 SEJAMGYPDDPTHR-HHHXNRCGSA-N 88J SMILES_CANONICAL CACTVS 3.385 "CN(C)c1nc2ccc(cc2c(Cl)c1c3ccccc3)[C@](O)(c4ccncc4)c5cncn5C" 88J SMILES CACTVS 3.385 "CN(C)c1nc2ccc(cc2c(Cl)c1c3ccccc3)[C](O)(c4ccncc4)c5cncn5C" 88J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1cncc1[C@@](c2ccncc2)(c3ccc4c(c3)c(c(c(n4)N(C)C)c5ccccc5)Cl)O" 88J SMILES "OpenEye OEToolkits" 2.0.6 "Cn1cncc1C(c2ccncc2)(c3ccc4c(c3)c(c(c(n4)N(C)C)c5ccccc5)Cl)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 88J "SYSTEMATIC NAME" ACDLabs 12.01 "(S)-[4-chloro-2-(dimethylamino)-3-phenylquinolin-6-yl](1-methyl-1H-imidazol-5-yl)(pyridin-4-yl)methanol" 88J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{S})-[4-chloranyl-2-(dimethylamino)-3-phenyl-quinolin-6-yl]-(3-methylimidazol-4-yl)-pyridin-4-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 88J "Create component" 2017-01-11 RCSB 88J "Initial release" 2017-04-05 RCSB #