data_4LP # _chem_comp.id 4LP _chem_comp.name "1-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethyl-indol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H26 F N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-07 _chem_comp.pdbx_modified_date 2015-11-06 _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 499.536 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4LP _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 5AXQ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 4LP C33 C1 C 0 1 Y N N 15.268 1.785 20.490 -1.388 3.170 2.644 C33 4LP 1 4LP C32 C2 C 0 1 Y N N 14.347 0.766 20.371 -1.854 1.878 2.808 C32 4LP 2 4LP C34 C3 C 0 1 Y N N 16.434 1.768 19.754 -1.850 3.947 1.599 C34 4LP 3 4LP C31 C4 C 0 1 Y N N 14.587 -0.278 19.504 -2.778 1.359 1.923 C31 4LP 4 4LP C35 C5 C 0 1 Y N N 16.686 0.728 18.884 -2.775 3.434 0.711 C35 4LP 5 4LP C21 C6 C 0 1 Y N N 15.558 -0.549 23.885 2.415 -0.780 1.321 C21 4LP 6 4LP C22 C7 C 0 1 Y N N 16.227 -1.032 22.778 1.102 -1.185 1.224 C22 4LP 7 4LP C26 C8 C 0 1 Y N N 16.956 -3.003 16.856 -5.262 0.257 -1.395 C26 4LP 8 4LP C27 C9 C 0 1 Y N N 16.100 -2.277 15.996 -5.944 1.472 -1.340 C27 4LP 9 4LP C9 C10 C 0 1 Y N N 15.934 -2.680 24.952 2.248 0.262 -0.834 C9 4LP 10 4LP C30 C11 C 0 1 Y N N 15.755 -0.280 18.774 -3.241 2.135 0.869 C30 4LP 11 4LP C20 C12 C 0 1 Y N N 15.438 -1.408 24.953 3.003 -0.048 0.290 C20 4LP 12 4LP C6 C13 C 0 1 Y N N 16.749 -2.312 22.748 0.351 -0.867 0.099 C6 4LP 13 4LP C7 C14 C 0 1 Y N N 16.598 -3.143 23.844 0.933 -0.135 -0.933 C7 4LP 14 4LP C25 C15 C 0 1 Y N N 16.879 -2.363 18.071 -4.163 0.356 -0.570 C25 4LP 15 4LP C4 C16 C 0 1 N N N 18.643 -3.371 21.684 -1.260 -2.597 0.148 C4 4LP 16 4LP C24 C17 C 0 1 N N N 17.494 -2.679 19.325 -3.158 -0.696 -0.317 C24 4LP 17 4LP C3 C18 C 0 1 N N N 19.380 -3.755 20.639 -2.540 -3.051 0.071 C3 4LP 18 4LP C36 C19 C 0 1 N N N 18.808 -3.399 19.330 -3.566 -2.100 -0.170 C36 4LP 19 4LP C13 C20 C 0 1 N N N 14.917 -2.285 27.007 4.465 1.125 -0.999 C13 4LP 20 4LP C17 C21 C 0 1 N N N 11.777 -1.006 26.801 7.616 -0.810 0.559 C17 4LP 21 4LP C18 C22 C 0 1 N N N 11.558 0.475 26.696 7.200 -1.360 1.925 C18 4LP 22 4LP C16 C23 C 0 1 N N N 12.675 -0.169 25.930 6.133 -0.960 0.904 C16 4LP 23 4LP C10 C24 C 0 1 N N N 15.653 -3.368 26.248 3.154 1.050 -1.752 C10 4LP 24 4LP C11 C25 C 0 1 N N N 16.920 -3.774 26.980 2.590 2.452 -1.988 C11 4LP 25 4LP C12 C26 C 0 1 N N N 14.740 -4.561 26.078 3.338 0.317 -3.082 C12 4LP 26 4LP C1 C27 C 0 1 N N N 20.879 -4.807 22.007 -1.727 -5.252 0.458 C1 4LP 27 4LP C15 C28 C 0 1 N N N 14.065 0.027 26.417 5.338 0.319 1.177 C15 4LP 28 4LP N28 N1 N 0 1 Y N N 15.511 -1.257 16.632 -5.306 2.276 -0.528 N28 4LP 29 4LP N23 N2 N 0 1 N N N 16.876 -2.361 20.419 -1.881 -0.392 -0.214 N23 4LP 30 4LP N29 N3 N 0 1 Y N N 15.997 -1.333 17.885 -4.179 1.611 -0.030 N29 4LP 31 4LP N5 N4 N 0 1 N N N 17.450 -2.708 21.599 -0.983 -1.280 0.004 N5 4LP 32 4LP N14 N5 N 0 1 N N N 14.823 -1.176 26.174 4.293 0.470 0.162 N14 4LP 33 4LP O37 O1 O 0 1 N N N 19.374 -3.674 18.281 -4.739 -2.435 -0.251 O37 4LP 34 4LP O19 O2 O 0 1 N N N 14.489 -2.407 28.147 5.480 1.673 -1.373 O19 4LP 35 4LP O2 O3 O 0 1 N N N 20.586 -4.432 20.660 -2.827 -4.372 0.219 O2 4LP 36 4LP F8 F1 F 0 1 N N N 17.095 -4.386 23.848 0.211 0.179 -2.031 F8 4LP 37 4LP H1 H1 H 0 1 N N N 15.074 2.605 21.166 -0.664 3.574 3.337 H1 4LP 38 4LP H2 H2 H 0 1 N N N 13.439 0.786 20.956 -1.493 1.275 3.628 H2 4LP 39 4LP H3 H3 H 0 1 N N N 17.150 2.570 19.859 -1.488 4.957 1.476 H3 4LP 40 4LP H4 H4 H 0 1 N N N 13.872 -1.080 19.399 -3.142 0.350 2.052 H4 4LP 41 4LP H5 H5 H 0 1 N N N 17.595 0.705 18.301 -3.136 4.042 -0.106 H5 4LP 42 4LP H6 H6 H 0 1 N N N 15.150 0.451 23.911 2.991 -1.028 2.200 H6 4LP 43 4LP H7 H7 H 0 1 N N N 16.345 -0.394 21.914 0.654 -1.753 2.026 H7 4LP 44 4LP H8 H8 H 0 1 N N N 17.545 -3.875 16.611 -5.546 -0.607 -1.977 H8 4LP 45 4LP H9 H9 H 0 1 N N N 15.941 -2.516 14.955 -6.850 1.711 -1.879 H9 4LP 46 4LP H10 H10 H 0 1 N N N 19.017 -3.601 22.671 -0.456 -3.294 0.331 H10 4LP 47 4LP H11 H11 H 0 1 N N N 11.059 -1.702 26.343 8.026 0.199 0.527 H11 4LP 48 4LP H12 H12 H 0 1 N N N 12.165 -1.440 27.734 8.039 -1.513 -0.159 H12 4LP 49 4LP H13 H13 H 0 1 N N N 11.784 1.126 27.554 7.350 -2.425 2.105 H13 4LP 50 4LP H14 H14 H 0 1 N N N 10.678 0.864 26.162 7.337 -0.713 2.791 H14 4LP 51 4LP H15 H15 H 0 1 N N N 12.537 -0.267 24.843 5.580 -1.761 0.413 H15 4LP 52 4LP H16 H16 H 0 1 N N N 16.655 -4.274 27.923 2.509 2.976 -1.036 H16 4LP 53 4LP H17 H17 H 0 1 N N N 17.502 -4.463 26.351 3.256 3.005 -2.651 H17 4LP 54 4LP H18 H18 H 0 1 N N N 17.521 -2.879 27.196 1.604 2.375 -2.445 H18 4LP 55 4LP H19 H19 H 0 1 N N N 14.564 -5.031 27.057 2.368 0.191 -3.565 H19 4LP 56 4LP H20 H20 H 0 1 N N N 13.781 -4.231 25.652 3.993 0.899 -3.730 H20 4LP 57 4LP H21 H21 H 0 1 N N N 15.210 -5.289 25.401 3.783 -0.661 -2.900 H21 4LP 58 4LP H22 H22 H 0 1 N N N 21.837 -5.347 22.038 -2.094 -6.274 0.557 H22 4LP 59 4LP H23 H23 H 0 1 N N N 20.947 -3.905 22.632 -1.029 -5.196 -0.377 H23 4LP 60 4LP H24 H24 H 0 1 N N N 20.079 -5.458 22.389 -1.219 -4.958 1.377 H24 4LP 61 4LP H25 H25 H 0 1 N N N 14.528 0.869 25.881 4.880 0.258 2.164 H25 4LP 62 4LP H26 H26 H 0 1 N N N 14.051 0.242 27.496 6.008 1.178 1.139 H26 4LP 63 # 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 4LP C27 N28 DOUB Y N 1 4LP C27 C26 SING Y N 2 4LP N28 N29 SING Y N 3 4LP C26 C25 DOUB Y N 4 4LP N29 C25 SING Y N 5 4LP N29 C30 SING N N 6 4LP C25 C24 SING N N 7 4LP O37 C36 DOUB N N 8 4LP C30 C35 DOUB Y N 9 4LP C30 C31 SING Y N 10 4LP C35 C34 SING Y N 11 4LP C24 C36 SING N N 12 4LP C24 N23 DOUB N N 13 4LP C36 C3 SING N N 14 4LP C31 C32 DOUB Y N 15 4LP C34 C33 DOUB Y N 16 4LP C32 C33 SING Y N 17 4LP N23 N5 SING N N 18 4LP C3 O2 SING N N 19 4LP C3 C4 DOUB N N 20 4LP O2 C1 SING N N 21 4LP N5 C4 SING N N 22 4LP N5 C6 SING N N 23 4LP C6 C22 SING Y N 24 4LP C6 C7 DOUB Y N 25 4LP C22 C21 DOUB Y N 26 4LP C7 F8 SING N N 27 4LP C7 C9 SING Y N 28 4LP C21 C20 SING Y N 29 4LP C9 C20 DOUB Y N 30 4LP C9 C10 SING N N 31 4LP C20 N14 SING N N 32 4LP C16 C15 SING N N 33 4LP C16 C18 SING N N 34 4LP C16 C17 SING N N 35 4LP C12 C10 SING N N 36 4LP N14 C15 SING N N 37 4LP N14 C13 SING N N 38 4LP C10 C11 SING N N 39 4LP C10 C13 SING N N 40 4LP C18 C17 SING N N 41 4LP C13 O19 DOUB N N 42 4LP C33 H1 SING N N 43 4LP C32 H2 SING N N 44 4LP C34 H3 SING N N 45 4LP C31 H4 SING N N 46 4LP C35 H5 SING N N 47 4LP C21 H6 SING N N 48 4LP C22 H7 SING N N 49 4LP C26 H8 SING N N 50 4LP C27 H9 SING N N 51 4LP C4 H10 SING N N 52 4LP C17 H11 SING N N 53 4LP C17 H12 SING N N 54 4LP C18 H13 SING N N 55 4LP C18 H14 SING N N 56 4LP C16 H15 SING N N 57 4LP C11 H16 SING N N 58 4LP C11 H17 SING N N 59 4LP C11 H18 SING N N 60 4LP C12 H19 SING N N 61 4LP C12 H20 SING N N 62 4LP C12 H21 SING N N 63 4LP C1 H22 SING N N 64 4LP C1 H23 SING N N 65 4LP C1 H24 SING N N 66 4LP C15 H25 SING N N 67 4LP C15 H26 SING N N 68 # 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 4LP InChI InChI 1.03 "InChI=1S/C28H26FN5O3/c1-28(2)23-19(32(27(28)36)15-17-9-10-17)11-12-20(24(23)29)33-16-22(37-3)26(35)25(31-33)21-13-14-30-34(21)18-7-5-4-6-8-18/h4-8,11-14,16-17H,9-10,15H2,1-3H3" 4LP InChIKey InChI 1.03 GKNWEXDLAOKVLQ-UHFFFAOYSA-N 4LP SMILES_CANONICAL CACTVS 3.385 "COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc5N(CC6CC6)C(=O)C(C)(C)c5c4F" 4LP SMILES CACTVS 3.385 "COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc5N(CC6CC6)C(=O)C(C)(C)c5c4F" 4LP SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC1(c2c(ccc(c2F)N3C=C(C(=O)C(=N3)c4ccnn4c5ccccc5)OC)N(C1=O)CC6CC6)C" 4LP SMILES "OpenEye OEToolkits" 1.9.2 "CC1(c2c(ccc(c2F)N3C=C(C(=O)C(=N3)c4ccnn4c5ccccc5)OC)N(C1=O)CC6CC6)C" # 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 4LP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1-(cyclopropylmethyl)-4-fluoranyl-5-[5-methoxy-4-oxidanylidene-3-(2-phenylpyrazol-3-yl)pyridazin-1-yl]-3,3-dimethyl-indol-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4LP "Other modification" 2015-08-07 PDBJ 4LP "Initial release" 2015-11-11 RCSB #