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 
# 
