data_5QJ # _chem_comp.id 5QJ _chem_comp.name "(2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H27 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-10 _chem_comp.pdbx_modified_date 2016-02-19 _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 413.515 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5QJ _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 5EMJ _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 5QJ CAV C1 C 0 1 N N N 23.045 -44.779 -10.556 4.965 2.047 0.895 CAV 5QJ 1 5QJ CAW C2 C 0 1 N N N 23.597 -43.498 -9.931 6.442 1.861 1.244 CAW 5QJ 2 5QJ CAX C3 C 0 1 Y N N 23.405 -43.459 -8.523 7.122 1.039 0.179 CAX 5QJ 3 5QJ CBD C4 C 0 1 Y N N 24.129 -42.503 -7.789 8.508 1.056 0.115 CBD 5QJ 4 5QJ CBC C5 C 0 1 Y N N 23.990 -42.435 -6.399 9.170 0.314 -0.842 CBC 5QJ 5 5QJ CBB C6 C 0 1 Y N N 23.103 -43.296 -5.720 8.449 -0.450 -1.741 CBB 5QJ 6 5QJ CBA C7 C 0 1 Y N N 22.356 -44.239 -6.440 7.071 -0.465 -1.679 CBA 5QJ 7 5QJ CAY C8 C 0 1 Y N N 22.505 -44.324 -7.834 6.403 0.281 -0.720 CAY 5QJ 8 5QJ CAZ C9 C 0 1 N N N 21.767 -45.295 -8.491 4.897 0.240 -0.698 CAZ 5QJ 9 5QJ NAU N1 N 0 1 N N N 21.750 -45.135 -9.952 4.389 0.729 0.587 NAU 5QJ 10 5QJ CAT C10 C 0 1 N N N 21.240 -46.396 -10.504 2.921 0.784 0.585 CAT 5QJ 11 5QJ CAR C11 C 0 1 N N S 19.751 -46.551 -10.111 2.357 -0.636 0.511 CAR 5QJ 12 5QJ OAS O1 O 0 1 N N N 19.071 -45.351 -10.382 2.707 -1.351 1.698 OAS 5QJ 13 5QJ CAQ C12 C 0 1 N N N 19.043 -47.627 -10.910 0.834 -0.575 0.383 CAQ 5QJ 14 5QJ NAP N2 N 0 1 N N N 19.749 -48.895 -10.758 0.294 -1.935 0.312 NAP 5QJ 15 5QJ CAO C13 C 0 1 Y N N 19.682 -49.718 -9.716 -1.077 -2.133 0.192 CAO 5QJ 16 5QJ CBE C14 C 0 1 Y N N 20.890 -50.062 -9.113 -1.928 -1.037 0.136 CBE 5QJ 17 5QJ NAN N3 N 0 1 Y N N 18.509 -50.246 -9.283 -1.557 -3.366 0.128 NAN 5QJ 18 5QJ CAM C15 C 0 1 Y N N 18.505 -51.155 -8.190 -2.851 -3.606 0.014 CAM 5QJ 19 5QJ CAL C16 C 0 1 Y N N 19.723 -51.493 -7.574 -3.761 -2.574 -0.043 CAL 5QJ 20 5QJ CAK C17 C 0 1 Y N N 20.938 -50.940 -8.029 -3.301 -1.253 0.016 CAK 5QJ 21 5QJ CAH C18 C 0 1 Y N N 22.179 -51.268 -7.433 -4.247 -0.113 -0.047 CAH 5QJ 22 5QJ CAG C19 C 0 1 Y N N 23.201 -51.935 -8.145 -5.613 -0.352 -0.161 CAG 5QJ 23 5QJ CAF C20 C 0 1 Y N N 24.371 -52.238 -7.548 -6.491 0.718 -0.220 CAF 5QJ 24 5QJ NAB N4 N 0 1 Y N N 25.479 -52.857 -7.987 -7.864 0.828 -0.330 NAB 5QJ 25 5QJ CAA C21 C 0 1 N N N 25.802 -53.443 -9.317 -8.820 -0.279 -0.421 CAA 5QJ 26 5QJ CAC C22 C 0 1 Y N N 26.354 -52.911 -6.991 -8.164 2.154 -0.339 CAC 5QJ 27 5QJ NAD N5 N 0 1 Y N N 25.802 -52.327 -5.930 -7.075 2.860 -0.242 NAD 5QJ 28 5QJ CAE C23 C 0 1 Y N N 24.589 -51.911 -6.257 -6.000 2.034 -0.164 CAE 5QJ 29 5QJ CAJ C24 C 0 1 Y N N 23.670 -51.274 -5.525 -4.624 2.256 -0.049 CAJ 5QJ 30 5QJ CAI C25 C 0 1 Y N N 22.432 -50.932 -6.097 -3.766 1.198 0.013 CAI 5QJ 31 5QJ H1 H1 H 0 1 N N N 23.759 -45.599 -10.390 4.441 2.487 1.744 H1 5QJ 32 5QJ H2 H2 H 0 1 N N N 22.909 -44.625 -11.637 4.873 2.700 0.027 H2 5QJ 33 5QJ H3 H3 H 0 1 N N N 24.675 -43.437 -10.143 6.924 2.837 1.311 H3 5QJ 34 5QJ H4 H4 H 0 1 N N N 23.085 -42.635 -10.382 6.526 1.351 2.203 H4 5QJ 35 5QJ H5 H5 H 0 1 N N N 24.793 -41.821 -8.299 9.071 1.653 0.817 H5 5QJ 36 5QJ H6 H6 H 0 1 N N N 24.568 -41.715 -5.839 10.249 0.331 -0.889 H6 5QJ 37 5QJ H7 H7 H 0 1 N N N 22.999 -43.229 -4.647 8.964 -1.033 -2.490 H7 5QJ 38 5QJ H8 H8 H 0 1 N N N 21.670 -44.896 -5.926 6.508 -1.062 -2.382 H8 5QJ 39 5QJ H9 H9 H 0 1 N N N 20.731 -45.251 -8.125 4.509 0.866 -1.502 H9 5QJ 40 5QJ H10 H10 H 0 1 N N N 22.198 -46.279 -8.254 4.563 -0.786 -0.848 H10 5QJ 41 5QJ H12 H12 H 0 1 N N N 21.819 -47.238 -10.097 2.574 1.265 1.500 H12 5QJ 42 5QJ H13 H13 H 0 1 N N N 21.333 -46.383 -11.600 2.579 1.356 -0.278 H13 5QJ 43 5QJ H14 H14 H 0 1 N N N 19.692 -46.799 -9.041 2.774 -1.147 -0.357 H14 5QJ 44 5QJ H15 H15 H 0 1 N N N 19.479 -44.640 -9.902 2.369 -0.952 2.511 H15 5QJ 45 5QJ H16 H16 H 0 1 N N N 19.026 -47.343 -11.972 0.417 -0.064 1.251 H16 5QJ 46 5QJ H17 H17 H 0 1 N N N 18.012 -47.736 -10.543 0.566 -0.030 -0.522 H17 5QJ 47 5QJ H18 H18 H 0 1 N N N 19.465 -49.446 -11.543 0.893 -2.697 0.348 H18 5QJ 48 5QJ H19 H19 H 0 1 N N N 21.809 -49.640 -9.492 -1.533 -0.033 0.184 H19 5QJ 49 5QJ H20 H20 H 0 1 N N N 17.577 -51.581 -7.837 -3.200 -4.627 -0.035 H20 5QJ 50 5QJ H21 H21 H 0 1 N N N 19.728 -52.183 -6.744 -4.817 -2.781 -0.137 H21 5QJ 51 5QJ H22 H22 H 0 1 N N N 23.043 -52.205 -9.179 -5.986 -1.364 -0.204 H22 5QJ 52 5QJ H23 H23 H 0 1 N N N 26.817 -53.867 -9.295 -9.140 -0.566 0.581 H23 5QJ 53 5QJ H24 H24 H 0 1 N N N 25.078 -54.237 -9.553 -9.686 0.035 -1.003 H24 5QJ 54 5QJ H25 H25 H 0 1 N N N 25.749 -52.658 -10.086 -8.344 -1.130 -0.908 H25 5QJ 55 5QJ H26 H26 H 0 1 N N N 27.339 -53.351 -7.034 -9.161 2.563 -0.415 H26 5QJ 56 5QJ H27 H27 H 0 1 N N N 23.878 -51.022 -4.496 -4.241 3.265 -0.007 H27 5QJ 57 5QJ H28 H28 H 0 1 N N N 21.684 -50.416 -5.513 -2.704 1.375 0.106 H28 5QJ 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 5QJ CAQ NAP SING N N 1 5QJ CAQ CAR SING N N 2 5QJ NAP CAO SING N N 3 5QJ CAV NAU SING N N 4 5QJ CAV CAW SING N N 5 5QJ CAT CAR SING N N 6 5QJ CAT NAU SING N N 7 5QJ OAS CAR SING N N 8 5QJ NAU CAZ SING N N 9 5QJ CAW CAX SING N N 10 5QJ CAO NAN DOUB Y N 11 5QJ CAO CBE SING Y N 12 5QJ CAA NAB SING N N 13 5QJ NAN CAM SING Y N 14 5QJ CBE CAK DOUB Y N 15 5QJ CAX CAY DOUB Y N 16 5QJ CAX CBD SING Y N 17 5QJ CAZ CAY SING N N 18 5QJ CAM CAL DOUB Y N 19 5QJ CAG CAF DOUB Y N 20 5QJ CAG CAH SING Y N 21 5QJ CAK CAL SING Y N 22 5QJ CAK CAH SING N N 23 5QJ NAB CAF SING Y N 24 5QJ NAB CAC SING Y N 25 5QJ CAY CBA SING Y N 26 5QJ CBD CBC DOUB Y N 27 5QJ CAF CAE SING Y N 28 5QJ CAH CAI DOUB Y N 29 5QJ CAC NAD DOUB Y N 30 5QJ CBA CBB DOUB Y N 31 5QJ CBC CBB SING Y N 32 5QJ CAE NAD SING Y N 33 5QJ CAE CAJ DOUB Y N 34 5QJ CAI CAJ SING Y N 35 5QJ CAV H1 SING N N 36 5QJ CAV H2 SING N N 37 5QJ CAW H3 SING N N 38 5QJ CAW H4 SING N N 39 5QJ CBD H5 SING N N 40 5QJ CBC H6 SING N N 41 5QJ CBB H7 SING N N 42 5QJ CBA H8 SING N N 43 5QJ CAZ H9 SING N N 44 5QJ CAZ H10 SING N N 45 5QJ CAT H12 SING N N 46 5QJ CAT H13 SING N N 47 5QJ CAR H14 SING N N 48 5QJ OAS H15 SING N N 49 5QJ CAQ H16 SING N N 50 5QJ CAQ H17 SING N N 51 5QJ NAP H18 SING N N 52 5QJ CBE H19 SING N N 53 5QJ CAM H20 SING N N 54 5QJ CAL H21 SING N N 55 5QJ CAG H22 SING N N 56 5QJ CAA H23 SING N N 57 5QJ CAA H24 SING N N 58 5QJ CAA H25 SING N N 59 5QJ CAC H26 SING N N 60 5QJ CAJ H27 SING N N 61 5QJ CAI H28 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 5QJ InChI InChI 1.03 "InChI=1S/C25H27N5O/c1-29-17-28-23-7-6-19(12-24(23)29)20-8-10-26-25(13-20)27-14-22(31)16-30-11-9-18-4-2-3-5-21(18)15-30/h2-8,10,12-13,17,22,31H,9,11,14-16H2,1H3,(H,26,27)/t22-/m0/s1" 5QJ InChIKey InChI 1.03 PNOIRPBZBNYURC-QFIPXVFZSA-N 5QJ SMILES_CANONICAL CACTVS 3.385 "Cn1cnc2ccc(cc12)c3ccnc(NC[C@H](O)CN4CCc5ccccc5C4)c3" 5QJ SMILES CACTVS 3.385 "Cn1cnc2ccc(cc12)c3ccnc(NC[CH](O)CN4CCc5ccccc5C4)c3" 5QJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1cnc2c1cc(cc2)c3ccnc(c3)NC[C@@H](CN4CCc5ccccc5C4)O" 5QJ SMILES "OpenEye OEToolkits" 2.0.4 "Cn1cnc2c1cc(cc2)c3ccnc(c3)NCC(CN4CCc5ccccc5C4)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 5QJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-3-[[4-(3-methylbenzimidazol-5-yl)pyridin-2-yl]amino]propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5QJ "Create component" 2015-11-10 RCSB 5QJ "Initial release" 2016-02-24 RCSB #