data_4LN # _chem_comp.id 4LN _chem_comp.name "N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-10 _chem_comp.pdbx_modified_date 2015-05-15 _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 402.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4LN _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 4Z0K _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 4LN O O1 O 0 1 N N N -15.026 -38.406 -14.058 -0.954 -3.205 0.570 O 4LN 1 4LN C13 C1 C 0 1 N N N -15.122 -38.289 -12.836 -0.907 -2.095 0.075 C13 4LN 2 4LN C14 C2 C 0 1 Y N N -15.179 -39.493 -11.961 -2.124 -1.260 0.018 C14 4LN 3 4LN C19 C3 C 0 1 Y N N -14.276 -39.658 -10.913 -3.330 -1.744 0.531 C19 4LN 4 4LN C18 C4 C 0 1 Y N N -14.258 -40.826 -10.175 -4.462 -0.962 0.477 C18 4LN 5 4LN C17 C5 C 0 1 Y N N -15.160 -41.839 -10.460 -4.407 0.306 -0.089 C17 4LN 6 4LN N3 N1 N 0 1 Y N N -15.123 -43.059 -9.719 -5.559 1.098 -0.142 N3 4LN 7 4LN C21 C6 C 0 1 Y N N -15.306 -44.322 -10.187 -6.801 0.775 0.318 C21 4LN 8 4LN N5 N2 N 0 1 Y N N -15.195 -45.194 -9.227 -7.582 1.791 0.070 N5 4LN 9 4LN N4 N3 N 0 1 Y N N -14.925 -44.484 -8.064 -6.914 2.724 -0.511 N4 4LN 10 4LN C20 C7 C 0 1 Y N N -14.889 -43.224 -8.391 -5.672 2.354 -0.660 C20 4LN 11 4LN C16 C8 C 0 1 Y N N -16.081 -41.676 -11.484 -3.208 0.791 -0.601 C16 4LN 12 4LN C15 C9 C 0 1 Y N N -16.085 -40.513 -12.231 -2.071 0.017 -0.545 C15 4LN 13 4LN N2 N4 N 0 1 N N N -15.198 -37.093 -12.211 0.257 -1.625 -0.416 N2 4LN 14 4LN C9 C10 C 0 1 N N R -15.126 -35.759 -12.831 1.465 -2.451 -0.354 C9 4LN 15 4LN C12 C11 C 0 1 N N N -16.285 -35.573 -13.806 1.235 -3.749 -1.130 C12 4LN 16 4LN C8 C12 C 0 1 N N N -15.198 -34.722 -11.692 2.639 -1.686 -0.975 C8 4LN 17 4LN C7 C13 C 0 1 Y N N -13.938 -34.750 -10.883 2.997 -0.539 -0.062 C7 4LN 18 4LN C5 C14 C 0 1 Y N N -13.673 -34.263 -9.620 3.749 0.574 -0.335 C5 4LN 19 4LN C4 C15 C 0 1 Y N N -14.452 -33.689 -8.580 4.412 0.999 -1.510 C4 4LN 20 4LN O1 O2 O 0 1 N N N -15.794 -33.564 -8.747 4.382 0.267 -2.654 O1 4LN 21 4LN C3 C16 C 0 1 Y N N -13.820 -33.337 -7.405 5.088 2.191 -1.432 C3 4LN 22 4LN C2 C17 C 0 1 Y N N -12.465 -33.570 -7.238 5.108 2.934 -0.244 C2 4LN 23 4LN C10 C18 C 0 1 N N N -13.791 -35.593 -13.573 1.782 -2.780 1.107 C10 4LN 24 4LN C11 C19 C 0 1 N N N -12.581 -35.965 -12.705 1.733 -1.498 1.946 C11 4LN 25 4LN C6 C20 C 0 1 Y N N -12.727 -35.283 -11.382 2.584 -0.452 1.267 C6 4LN 26 4LN N1 N5 N 0 1 Y N N -11.713 -35.122 -10.476 3.053 0.658 1.791 N1 4LN 27 4LN N N6 N 0 1 Y N N -12.296 -34.500 -9.413 3.789 1.331 0.822 N 4LN 28 4LN C1 C21 C 0 1 Y N N -11.677 -34.132 -8.235 4.469 2.517 0.877 C1 4LN 29 4LN C C22 C 0 1 N N N -10.203 -34.310 -8.076 4.507 3.334 2.142 C 4LN 30 4LN H18 H1 H 0 1 N N N -13.583 -38.865 -10.675 -3.374 -2.730 0.970 H18 4LN 31 4LN H17 H2 H 0 1 N N N -13.541 -40.950 -9.376 -5.395 -1.336 0.873 H17 4LN 32 4LN H20 H3 H 0 1 N N N -15.515 -44.569 -11.217 -7.087 -0.150 0.798 H20 4LN 33 4LN H19 H4 H 0 1 N N N -14.698 -42.417 -7.699 -4.880 2.935 -1.111 H19 4LN 34 4LN H16 H5 H 0 1 N N N -16.795 -42.458 -11.698 -3.169 1.777 -1.039 H16 4LN 35 4LN H15 H6 H 0 1 N N N -16.799 -40.395 -13.033 -1.139 0.396 -0.939 H15 4LN 36 4LN H14 H7 H 0 1 N N N -15.316 -37.116 -11.218 0.294 -0.740 -0.810 H14 4LN 37 4LN H13 H8 H 0 1 N N N -17.238 -35.693 -13.270 1.008 -3.516 -2.170 H13 4LN 38 4LN H12 H9 H 0 1 N N N -16.236 -34.566 -14.246 2.134 -4.364 -1.084 H12 4LN 39 4LN H11 H10 H 0 1 N N N -16.216 -36.326 -14.605 0.400 -4.293 -0.688 H11 4LN 40 4LN H5 H11 H 0 1 N N N -15.330 -33.719 -12.123 3.496 -2.351 -1.082 H5 4LN 41 4LN H6 H12 H 0 1 N N N -16.053 -34.957 -11.041 2.349 -1.299 -1.953 H6 4LN 42 4LN H21 H13 H 0 1 N N N -16.174 -33.166 -7.973 4.872 0.662 -3.387 H21 4LN 43 4LN H4 H14 H 0 1 N N N -14.386 -32.876 -6.609 5.612 2.562 -2.300 H4 4LN 44 4LN H3 H15 H 0 1 N N N -12.004 -33.305 -6.298 5.651 3.867 -0.220 H3 4LN 45 4LN H8 H16 H 0 1 N N N -13.799 -36.241 -14.462 1.048 -3.491 1.487 H8 4LN 46 4LN H7 H17 H 0 1 N N N -13.690 -34.543 -13.886 2.778 -3.218 1.172 H7 4LN 47 4LN H10 H18 H 0 1 N N N -12.548 -37.055 -12.560 0.704 -1.145 2.017 H10 4LN 48 4LN H9 H19 H 0 1 N N N -11.654 -35.632 -13.195 2.123 -1.697 2.944 H9 4LN 49 4LN H2 H20 H 0 1 N N N -9.684 -33.407 -8.429 5.364 3.032 2.745 H2 4LN 50 4LN H1 H21 H 0 1 N N N -9.966 -34.478 -7.015 4.595 4.391 1.890 H1 4LN 51 4LN H H22 H 0 1 N N N -9.873 -35.177 -8.667 3.589 3.171 2.708 H 4LN 52 # 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 4LN O C13 DOUB N N 1 4LN C12 C9 SING N N 2 4LN C10 C9 SING N N 3 4LN C10 C11 SING N N 4 4LN C13 N2 SING N N 5 4LN C13 C14 SING N N 6 4LN C9 N2 SING N N 7 4LN C9 C8 SING N N 8 4LN C11 C6 SING N N 9 4LN C15 C14 DOUB Y N 10 4LN C15 C16 SING Y N 11 4LN C14 C19 SING Y N 12 4LN C8 C7 SING N N 13 4LN C16 C17 DOUB Y N 14 4LN C6 C7 SING Y N 15 4LN C6 N1 DOUB Y N 16 4LN C19 C18 DOUB Y N 17 4LN C7 C5 DOUB Y N 18 4LN N1 N SING Y N 19 4LN C17 C18 SING Y N 20 4LN C17 N3 SING N N 21 4LN C21 N3 SING Y N 22 4LN C21 N5 DOUB Y N 23 4LN N3 C20 SING Y N 24 4LN C5 N SING Y N 25 4LN C5 C4 SING Y N 26 4LN N C1 SING Y N 27 4LN N5 N4 SING Y N 28 4LN O1 C4 SING N N 29 4LN C4 C3 DOUB Y N 30 4LN C20 N4 DOUB Y N 31 4LN C1 C SING N N 32 4LN C1 C2 DOUB Y N 33 4LN C3 C2 SING Y N 34 4LN C19 H18 SING N N 35 4LN C18 H17 SING N N 36 4LN C21 H20 SING N N 37 4LN C20 H19 SING N N 38 4LN C16 H16 SING N N 39 4LN C15 H15 SING N N 40 4LN N2 H14 SING N N 41 4LN C12 H13 SING N N 42 4LN C12 H12 SING N N 43 4LN C12 H11 SING N N 44 4LN C8 H5 SING N N 45 4LN C8 H6 SING N N 46 4LN O1 H21 SING N N 47 4LN C3 H4 SING N N 48 4LN C2 H3 SING N N 49 4LN C10 H8 SING N N 50 4LN C10 H7 SING N N 51 4LN C11 H10 SING N N 52 4LN C11 H9 SING N N 53 4LN C H2 SING N N 54 4LN C H1 SING N N 55 4LN C H SING N N 56 # 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 4LN SMILES ACDLabs 12.01 "O=C(NC2(Cc1c3n(nc1CC2)c(ccc3O)C)C)c5ccc(n4cnnc4)cc5" 4LN InChI InChI 1.03 "InChI=1S/C22H22N6O2/c1-14-3-8-19(29)20-17-11-22(2,10-9-18(17)26-28(14)20)25-21(30)15-4-6-16(7-5-15)27-12-23-24-13-27/h3-8,12-13,29H,9-11H2,1-2H3,(H,25,30)/t22-/m1/s1" 4LN InChIKey InChI 1.03 GHULVZIKWFGNRE-JOCHJYFZSA-N 4LN SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(O)c2n1nc3CC[C@](C)(Cc23)NC(=O)c4ccc(cc4)n5cnnc5" 4LN SMILES CACTVS 3.385 "Cc1ccc(O)c2n1nc3CC[C](C)(Cc23)NC(=O)c4ccc(cc4)n5cnnc5" 4LN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c2n1nc3c2C[C@](CC3)(C)NC(=O)c4ccc(cc4)n5cnnc5)O" 4LN SMILES "OpenEye OEToolkits" 1.9.2 "Cc1ccc(c2n1nc3c2CC(CC3)(C)NC(=O)c4ccc(cc4)n5cnnc5)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 4LN "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide" 4LN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "N-[(2R)-2,7-dimethyl-10-oxidanyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4LN "Create component" 2015-04-10 RCSB 4LN "Initial release" 2015-05-20 RCSB #