data_4XN
# 
_chem_comp.id                                    4XN 
_chem_comp.name                                  "6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H29 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-06-17 
_chem_comp.pdbx_modified_date                    2016-06-17 
_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                        467.562 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4XN 
_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        5C37 
_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 
4XN C10 C1  C 0 1 Y N N 15.154 27.553 -4.435 4.356  -0.638 -0.909 C10 4XN 1  
4XN C12 C2  C 0 1 Y N N 13.773 27.869 -4.373 3.562  -0.616 0.227  C12 4XN 2  
4XN C13 C3  C 0 1 Y N N 12.861 26.857 -3.984 4.066  -0.102 1.429  C13 4XN 3  
4XN C15 C4  C 0 1 Y N N 13.313 25.576 -3.627 5.339  0.382  1.499  C15 4XN 4  
4XN C19 C5  C 0 1 Y N N 12.071 29.280 -5.489 1.375  -1.115 1.313  C19 4XN 5  
4XN C21 C6  C 0 1 Y N N 11.574 30.511 -5.938 0.085  -1.594 1.260  C21 4XN 6  
4XN C24 C7  C 0 1 Y N N 13.527 31.636 -5.017 0.379  -2.122 -1.082 C24 4XN 7  
4XN N29 N1  N 0 1 N N N 11.916 33.307 -7.462 -2.143 -3.713 -0.607 N29 4XN 8  
4XN C30 C8  C 0 1 N N N 11.271 34.575 -7.678 -3.588 -3.877 -0.439 C30 4XN 9  
4XN C31 C9  C 0 1 N N N 11.967 35.549 -8.594 -4.467 -4.455 -1.540 C31 4XN 10 
4XN C34 C10 C 0 1 N N N 10.684 34.853 -9.038 -4.228 -5.246 -0.251 C34 4XN 11 
4XN C01 C11 C 0 1 N N N 14.979 22.875 -2.946 8.343  1.373  1.120  C01 4XN 12 
4XN N05 N2  N 0 1 Y N N 15.447 24.173 -3.395 7.444  0.774  0.131  N05 4XN 13 
4XN N06 N3  N 0 1 Y N N 16.779 24.369 -3.595 7.762  0.522  -1.207 N06 4XN 14 
4XN C07 C12 C 0 1 Y N N 16.905 25.613 -4.000 6.745  -0.016 -1.816 C07 4XN 15 
4XN C09 C13 C 0 1 Y N N 15.639 26.274 -4.078 5.662  -0.144 -0.845 C09 4XN 16 
4XN C17 C14 C 0 1 Y N N 14.689 25.300 -3.674 6.156  0.370  0.370  C17 4XN 17 
4XN C18 C15 C 0 1 Y N N 13.294 29.200 -4.787 2.175  -1.137 0.170  C18 4XN 18 
4XN C23 C16 C 0 1 Y N N 12.297 31.694 -5.703 -0.422 -2.101 0.062  C23 4XN 19 
4XN C26 C17 C 0 1 Y N N 14.023 30.394 -4.569 1.671  -1.648 -1.025 C26 4XN 20 
4XN C28 C18 C 0 1 N N N 11.739 32.978 -6.218 -1.807 -2.616 0.004  C28 4XN 21 
4XN C37 C19 C 0 1 N N N 10.675 34.933 -6.378 -4.019 -2.681 0.374  C37 4XN 22 
4XN O38 O1  O 0 1 N N N 10.031 35.950 -6.125 -5.139 -2.406 0.751  O38 4XN 23 
4XN N39 N4  N 0 1 N N N 10.983 33.938 -5.543 -2.881 -1.984 0.590  N39 4XN 24 
4XN C40 C20 C 0 1 N N N 10.621 33.858 -4.121 -2.801 -0.729 1.343  C40 4XN 25 
4XN C43 C21 C 0 1 N N R 9.341  33.051 -3.837 -3.144 0.442  0.421  C43 4XN 26 
4XN C45 C22 C 0 1 N N N 8.112  33.460 -4.635 -1.992 0.717  -0.581 C45 4XN 27 
4XN C48 C23 C 0 1 N N N 7.533  34.620 -3.828 -2.165 2.216  -0.904 C48 4XN 28 
4XN N51 N5  N 0 1 N N N 8.099  34.494 -2.481 -2.917 2.818  0.207  N51 4XN 29 
4XN C52 C24 C 0 1 N N N 8.852  33.240 -2.405 -3.194 1.774  1.210  C52 4XN 30 
4XN C55 C25 C 0 1 N N N 7.980  35.367 -1.454 -3.289 4.110  0.294  C55 4XN 31 
4XN O56 O2  O 0 1 N N N 8.512  35.136 -0.360 -3.909 4.498  1.262  O56 4XN 32 
4XN C57 C26 C 0 1 N N N 7.168  36.618 -1.683 -2.936 5.073  -0.811 C57 4XN 33 
4XN C59 C27 C 0 1 N N N 7.583  37.875 -0.942 -3.388 6.526  -0.652 C59 4XN 34 
4XN C62 C28 C 0 1 N N N 6.336  37.137 -0.525 -4.082 5.615  -1.668 C62 4XN 35 
4XN H11 H1  H 0 1 N N N 15.853 28.308 -4.763 3.970  -1.039 -1.835 H11 4XN 36 
4XN H14 H2  H 0 1 N N N 11.803 27.074 -3.962 3.440  -0.089 2.309  H14 4XN 37 
4XN H16 H3  H 0 1 N N N 12.612 24.814 -3.321 5.714  0.776  2.432  H16 4XN 38 
4XN H20 H4  H 0 1 N N N 11.510 28.378 -5.683 1.766  -0.719 2.238  H20 4XN 39 
4XN H22 H5  H 0 1 N N N 10.633 30.551 -6.466 -0.534 -1.578 2.144  H22 4XN 40 
4XN H25 H6  H 0 1 N N N 14.088 32.541 -4.835 -0.011 -2.518 -2.007 H25 4XN 41 
4XN H33 H7  H 0 1 N N N 12.928 35.280 -9.056 -5.452 -4.011 -1.684 H33 4XN 42 
4XN H32 H8  H 0 1 N N N 11.959 36.625 -8.363 -3.974 -4.807 -2.446 H32 4XN 43 
4XN H35 H9  H 0 1 N N N 9.749  35.426 -9.128 -3.578 -6.118 -0.308 H35 4XN 44 
4XN H36 H10 H 0 1 N N N 10.718 34.081 -9.821 -5.056 -5.322 0.454  H36 4XN 45 
4XN H04 H11 H 0 1 N N N 15.837 22.197 -2.827 8.225  2.457  1.109  H04 4XN 46 
4XN H02 H12 H 0 1 N N N 14.462 22.985 -1.981 8.099  0.992  2.112  H02 4XN 47 
4XN H03 H13 H 0 1 N N N 14.283 22.459 -3.689 9.374  1.117  0.876  H03 4XN 48 
4XN H08 H14 H 0 1 N N N 17.848 26.079 -4.244 6.708  -0.314 -2.853 H08 4XN 49 
4XN H27 H15 H 0 1 N N N 14.971 30.353 -4.053 2.291  -1.665 -1.910 H27 4XN 50 
4XN H42 H16 H 0 1 N N N 11.454 33.385 -3.580 -3.508 -0.758 2.172  H42 4XN 51 
4XN H41 H17 H 0 1 N N N 10.474 34.881 -3.745 -1.790 -0.602 1.731  H41 4XN 52 
4XN H44 H18 H 0 1 N N N 9.546  31.984 -4.010 -4.084 0.262  -0.102 H44 4XN 53 
4XN H46 H19 H 0 1 N N N 8.391  33.786 -5.648 -1.024 0.532  -0.116 H46 4XN 54 
4XN H47 H20 H 0 1 N N N 7.393  32.630 -4.702 -2.111 0.112  -1.481 H47 4XN 55 
4XN H49 H21 H 0 1 N N N 7.824  35.581 -4.277 -1.188 2.691  -0.992 H49 4XN 56 
4XN H50 H22 H 0 1 N N N 6.436  34.550 -3.790 -2.721 2.333  -1.834 H50 4XN 57 
4XN H54 H23 H 0 1 N N N 8.204  32.407 -2.095 -4.183 1.920  1.646  H54 4XN 58 
4XN H53 H24 H 0 1 N N N 9.697  33.327 -1.706 -2.431 1.783  1.988  H53 4XN 59 
4XN H58 H25 H 0 1 N N N 6.749  36.757 -2.690 -1.980 4.893  -1.303 H58 4XN 60 
4XN H61 H26 H 0 1 N N N 8.472  37.862 -0.294 -3.940 6.786  0.250  H61 4XN 61 
4XN H60 H27 H 0 1 N N N 7.502  38.855 -1.435 -2.729 7.302  -1.041 H60 4XN 62 
4XN H63 H28 H 0 1 N N N 5.347  37.579 -0.714 -3.879 5.793  -2.724 H63 4XN 63 
4XN H64 H29 H 0 1 N N N 6.316  36.587 0.427  -5.090 5.276  -1.433 H64 4XN 64 
# 
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 
4XN C34 C31 SING N N 1  
4XN C34 C30 SING N N 2  
4XN C31 C30 SING N N 3  
4XN C30 N29 SING N N 4  
4XN C30 C37 SING N N 5  
4XN N29 C28 DOUB N N 6  
4XN C37 O38 DOUB N N 7  
4XN C37 N39 SING N N 8  
4XN C28 C23 SING N N 9  
4XN C28 N39 SING N N 10 
4XN C21 C23 DOUB Y N 11 
4XN C21 C19 SING Y N 12 
4XN C23 C24 SING Y N 13 
4XN N39 C40 SING N N 14 
4XN C19 C18 DOUB Y N 15 
4XN C24 C26 DOUB Y N 16 
4XN C18 C26 SING Y N 17 
4XN C18 C12 SING N N 18 
4XN C45 C43 SING N N 19 
4XN C45 C48 SING N N 20 
4XN C10 C12 DOUB Y N 21 
4XN C10 C09 SING Y N 22 
4XN C12 C13 SING Y N 23 
4XN C40 C43 SING N N 24 
4XN C09 C07 SING Y N 25 
4XN C09 C17 DOUB Y N 26 
4XN C07 N06 DOUB Y N 27 
4XN C13 C15 DOUB Y N 28 
4XN C43 C52 SING N N 29 
4XN C48 N51 SING N N 30 
4XN C17 C15 SING Y N 31 
4XN C17 N05 SING Y N 32 
4XN N06 N05 SING Y N 33 
4XN N05 C01 SING N N 34 
4XN N51 C52 SING N N 35 
4XN N51 C55 SING N N 36 
4XN C57 C55 SING N N 37 
4XN C57 C59 SING N N 38 
4XN C57 C62 SING N N 39 
4XN C55 O56 DOUB N N 40 
4XN C59 C62 SING N N 41 
4XN C10 H11 SING N N 42 
4XN C13 H14 SING N N 43 
4XN C15 H16 SING N N 44 
4XN C19 H20 SING N N 45 
4XN C21 H22 SING N N 46 
4XN C24 H25 SING N N 47 
4XN C31 H33 SING N N 48 
4XN C31 H32 SING N N 49 
4XN C34 H35 SING N N 50 
4XN C34 H36 SING N N 51 
4XN C01 H04 SING N N 52 
4XN C01 H02 SING N N 53 
4XN C01 H03 SING N N 54 
4XN C07 H08 SING N N 55 
4XN C26 H27 SING N N 56 
4XN C40 H42 SING N N 57 
4XN C40 H41 SING N N 58 
4XN C43 H44 SING N N 59 
4XN C45 H46 SING N N 60 
4XN C45 H47 SING N N 61 
4XN C48 H49 SING N N 62 
4XN C48 H50 SING N N 63 
4XN C52 H54 SING N N 64 
4XN C52 H53 SING N N 65 
4XN C57 H58 SING N N 66 
4XN C59 H61 SING N N 67 
4XN C59 H60 SING N N 68 
4XN C62 H63 SING N N 69 
4XN C62 H64 SING N N 70 
# 
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 
4XN SMILES           ACDLabs              12.01 "c1c(ccc2n(C)ncc12)c3ccc(cc3)C4=NC7(C(=O)N4CC5CN(CC5)C(=O)C6CC6)CC7"                                                                                                                               
4XN InChI            InChI                1.03  "InChI=1S/C28H29N5O2/c1-31-24-9-8-22(14-23(24)15-29-31)19-2-4-20(5-3-19)25-30-28(11-12-28)27(35)33(25)17-18-10-13-32(16-18)26(34)21-6-7-21/h2-5,8-9,14-15,18,21H,6-7,10-13,16-17H2,1H3/t18-/m1/s1" 
4XN InChIKey         InChI                1.03  KYFZEWZCYBWMGN-GOSISDBHSA-N                                                                                                                                                                        
4XN SMILES_CANONICAL CACTVS               3.385 "Cn1ncc2cc(ccc12)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[C@@H]6CCN(C6)C(=O)C7CC7"                                                                                                                            
4XN SMILES           CACTVS               3.385 "Cn1ncc2cc(ccc12)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[CH]6CCN(C6)C(=O)C7CC7"                                                                                                                              
4XN SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cn1c2ccc(cc2cn1)c3ccc(cc3)C4=NC5(CC5)C(=O)N4C[C@@H]6CCN(C6)C(=O)C7CC7"                                                                                                                            
4XN SMILES           "OpenEye OEToolkits" 1.9.2 "Cn1c2ccc(cc2cn1)c3ccc(cc3)C4=NC5(CC5)C(=O)N4CC6CCN(C6)C(=O)C7CC7"                                                                                                                                 
# 
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 
4XN "SYSTEMATIC NAME" ACDLabs              12.01 "6-{[(3R)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]methyl}-5-[4-(1-methyl-1H-indazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-one" 
4XN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "6-[[(3R)-1-cyclopropylcarbonylpyrrolidin-3-yl]methyl]-5-[4-(1-methylindazol-5-yl)phenyl]-4,6-diazaspiro[2.4]hept-4-en-7-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 
4XN "Other modification" 2015-06-17 RCSB 
4XN "Initial release"    2016-06-22 RCSB 
# 
