data_5I1
# 
_chem_comp.id                                    5I1 
_chem_comp.name                                  "N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H34 Cl N7 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-08-17 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        560.090 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5I1 
_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        5ACB 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
5I1 N1   N1   N  0 1 Y N N N N N -1.514 -13.998 41.142 2.928   0.778  -0.200 N1   5I1 1  
5I1 C2   C2   C  0 1 Y N N N N N -0.989 -14.703 40.136 3.591   -0.316 0.145  C2   5I1 2  
5I1 N3   N3   N  0 1 Y N N N N N -0.326 -14.071 39.139 4.913   -0.366 0.122  N3   5I1 3  
5I1 C4   C4   C  0 1 Y N N N N N -0.133 -12.736 39.071 5.625   0.696  -0.254 C4   5I1 4  
5I1 C5   C5   C  0 1 Y N N N N N -0.681 -11.972 40.121 4.951   1.867  -0.625 C5   5I1 5  
5I1 CL5  CL5  CL 0 0 N N N N N N -0.583 -10.257 40.266 5.830   3.279  -1.123 CL5  5I1 6  
5I1 C6   C6   C  0 1 Y N N N N N -1.365 -12.614 41.145 3.570   1.872  -0.585 C6   5I1 7  
5I1 CAB  CAB  C  0 1 N N N N N N -0.779 -18.375 39.321 0.867   -1.728 -0.819 CAB  5I1 8  
5I1 NAD  NAD  N  0 1 N N N N N N -0.764 -19.172 38.053 -0.598  -1.818 -0.739 NAD  5I1 9  
5I1 OAE  OAE  O  0 1 N N N N N N -0.029 -20.765 36.645 -0.870  -0.402 -2.429 OAE  5I1 10 
5I1 CAG  CAG  C  0 1 N N N N N N 5.398  -28.048 44.558 -10.980 2.311  2.773  CAG  5I1 11 
5I1 CAH  CAH  C  0 1 N N N N N N 0.066  -20.196 37.732 -1.376  -1.088 -1.562 CAH  5I1 12 
5I1 CAI  CAI  C  0 1 Y N N N N N 0.540  -12.214 38.013 7.103   0.640  -0.279 CAI  5I1 13 
5I1 CAJ  CAJ  C  0 1 Y N N N N N 2.913  -22.061 40.167 -5.600  -1.179 -1.123 CAJ  5I1 14 
5I1 CAK  CAK  C  0 1 Y N N N N N 3.273  -21.520 38.931 -4.865  -2.355 -1.013 CAK  5I1 15 
5I1 CAL  CAL  C  0 1 Y N N N N N 2.321  -20.886 38.139 -3.496  -2.329 -1.155 CAL  5I1 16 
5I1 CAM  CAM  C  0 1 Y N N N N N 0.998  -20.782 38.574 -2.844  -1.119 -1.410 CAM  5I1 17 
5I1 CAN  CAN  C  0 1 Y N N N N N 0.611  -21.373 39.773 -3.585  0.060  -1.520 CAN  5I1 18 
5I1 CAO  CAO  C  0 1 Y N N N N N 1.563  -22.013 40.567 -4.954  0.027  -1.377 CAO  5I1 19 
5I1 CAP  CAP  C  0 1 N N N N N N 3.946  -22.821 42.191 -7.628  -0.182 -0.395 CAP  5I1 20 
5I1 NAR  NAR  N  0 1 N N N N N N 5.576  -26.672 44.047 -11.551 2.182  1.426  NAR  5I1 21 
5I1 CAT  CAT  C  0 1 N N N N N N -1.871 -16.568 37.913 0.905   -2.442 1.575  CAT  5I1 22 
5I1 OAU  OAU  O  0 1 N N N N N N 3.290  -22.171 43.011 -7.011  0.808  -0.062 OAU  5I1 23 
5I1 CAV  CAV  C  0 1 Y N N N N N 1.546  -12.781 37.316 7.983   0.155  0.797  CAV  5I1 24 
5I1 CAW  CAW  C  0 1 Y N N N N N 1.889  -11.908 36.344 9.295   0.294  0.315  CAW  5I1 25 
5I1 CAX  CAX  C  0 1 Y N N N N N 2.872  -12.154 35.466 10.361  -0.088 1.123  CAX  5I1 26 
5I1 CAY  CAY  C  0 1 Y N N N N N 3.584  -13.347 35.529 10.119  -0.596 2.381  CAY  5I1 27 
5I1 CAZ  CAZ  C  0 1 Y N N N N N 3.242  -14.258 36.522 8.820   -0.732 2.850  CAZ  5I1 28 
5I1 CBA  CBA  C  0 1 N N N N N N -1.526 -17.323 36.660 -0.623  -2.385 1.634  CBA  5I1 29 
5I1 NBB  NBB  N  0 1 N N N N N N -1.137 -16.033 40.145 2.881   -1.438 0.540  NBB  5I1 30 
5I1 CBD  CBD  C  0 1 Y N N N N N 2.208  -13.950 37.414 7.759   -0.362 2.072  CBD  5I1 31 
5I1 CBE  CBE  C  0 1 Y N N N N N 0.273  -11.031 37.449 7.912   1.020  -1.301 CBE  5I1 32 
5I1 CBG  CBG  C  0 1 N N N N N N -1.733 -18.735 37.012 -1.197  -2.720 0.254  CBG  5I1 33 
5I1 CBH  CBH  C  0 1 N N R N N N -0.823 -16.860 38.975 1.417   -1.404 0.574  CBH  5I1 34 
5I1 NBI  NBI  N  0 1 N N N N N N 3.857  -22.727 40.843 -6.987  -1.210 -0.985 NBI  5I1 35 
5I1 CBJ  CBJ  C  0 1 N N N N N N 5.017  -23.848 42.651 -9.113  -0.261 -0.149 CBJ  5I1 36 
5I1 NBK  NBK  N  0 1 Y N N N N N 1.105  -10.846 36.439 9.214   0.823  -0.955 NBK  5I1 37 
5I1 CBL  CBL  C  0 1 N N N N N N 4.473  -25.234 42.184 -9.588  1.027  0.527  CBL  5I1 38 
5I1 CBM  CBM  C  0 1 N N N N N N 4.331  -26.267 43.334 -11.095 0.946  0.777  CBM  5I1 39 
5I1 CBN  CBN  C  0 1 N N N N N N 5.932  -25.762 45.165 -13.018 2.245  1.468  CBN  5I1 40 
5I1 H6   H6   H  0 1 N N N N N N -1.786 -12.033 41.952 3.018   2.757  -0.864 H6   5I1 41 
5I1 HAB  HAB  H  0 1 N N N N N N -1.667 -18.643 39.913 1.273   -2.680 -1.160 HAB  5I1 42 
5I1 HABA HABA H  0 0 N N N N N N 0.129  -18.593 39.903 1.147   -0.938 -1.515 HABA 5I1 43 
5I1 HAG  HAG  H  0 1 N N N N N N 6.309  -28.364 45.088 -9.892  2.332  2.706  HAG  5I1 44 
5I1 HAGA HAGA H  0 0 N N N N N N 4.544  -28.074 45.250 -11.333 3.234  3.231  HAGA 5I1 45 
5I1 HAGB HAGB H  0 0 N N N N N N 5.209  -28.730 43.716 -11.290 1.462  3.382  HAGB 5I1 46 
5I1 HAK  HAK  H  0 1 N N N N N N 4.295  -21.594 38.589 -5.369  -3.290 -0.816 HAK  5I1 47 
5I1 HAL  HAL  H  0 1 N N N N N N 2.606  -20.472 37.183 -2.926  -3.243 -1.069 HAL  5I1 48 
5I1 HAN  HAN  H  0 1 N N N N N N -0.422 -21.336 40.087 -3.085  0.997  -1.716 HAN  5I1 49 
5I1 HAO  HAO  H  0 1 N N N N N N 1.263  -22.475 41.496 -5.528  0.938  -1.462 HAO  5I1 50 
5I1 HAT  HAT  H  0 1 N N N N N N -1.888 -15.489 37.700 1.315   -2.228 2.562  HAT  5I1 51 
5I1 HATA HATA H  0 0 N N N N N N -2.860 -16.886 38.274 1.219   -3.437 1.259  HATA 5I1 52 
5I1 HAX  HAX  H  0 1 N N N N N N 3.112  -11.423 34.708 11.375  0.013  0.766  HAX  5I1 53 
5I1 HAY  HAY  H  0 1 N N N N N N 4.378  -13.559 34.828 10.948  -0.893 3.006  HAY  5I1 54 
5I1 HAZ  HAZ  H  0 1 N N N N N N 3.770  -15.196 36.605 8.646   -1.133 3.838  HAZ  5I1 55 
5I1 HBA  HBA  H  0 1 N N N N N N -2.188 -17.027 35.833 -0.986  -3.108 2.364  HBA  5I1 56 
5I1 HBAA HBAA H  0 0 N N N N N N -0.479 -17.143 36.374 -0.939  -1.383 1.926  HBAA 5I1 57 
5I1 HNBB HNBB H  0 0 N N N N N N -0.563 -16.373 40.890 3.354   -2.246 0.796  HNBB 5I1 58 
5I1 HBD  HBD  H  0 1 N N N N N N 1.939  -14.655 38.187 6.751   -0.469 2.443  HBD  5I1 59 
5I1 HBE  HBE  H  0 1 N N N N N N -0.495 -10.341 37.766 7.574   1.421  -2.246 HBE  5I1 60 
5I1 HBG  HBG  H  0 1 N N N N N N -1.598 -19.354 36.112 -2.279  -2.585 0.265  HBG  5I1 61 
5I1 HBGA HBGA H  0 0 N N N N N N -2.756 -18.864 37.396 -0.959  -3.753 0.000  HBGA 5I1 62 
5I1 HBH  HBH  H  0 1 N N N N N N 0.163  -16.571 38.582 1.082   -0.411 0.875  HBH  5I1 63 
5I1 HNBI HNBI H  0 0 N N N N N N 4.558  -23.196 40.306 -7.490  -1.971 -1.313 HNBI 5I1 64 
5I1 HBJ  HBJ  H  0 1 N N N N N N 5.987  -23.634 42.178 -9.633  -0.386 -1.099 HBJ  5I1 65 
5I1 HBJA HBJA H  0 0 N N N N N N 5.130  -23.825 43.745 -9.329  -1.112 0.497  HBJA 5I1 66 
5I1 HNBK HNBK H  0 0 N N N N N N 1.137  -10.041 35.847 9.975   1.023  -1.523 HNBK 5I1 67 
5I1 HBL  HBL  H  0 1 N N N N N N 3.483  -25.083 41.728 -9.068  1.151  1.477  HBL  5I1 68 
5I1 HBLA HBLA H  0 0 N N N N N N 5.164  -25.643 41.433 -9.372  1.877  -0.119 HBLA 5I1 69 
5I1 HBM  HBM  H  0 1 N N N N N N 3.884  -27.177 42.907 -11.311 0.095  1.423  HBM  5I1 70 
5I1 HBMA HBMA H  0 0 N N N N N N 3.647  -25.838 44.081 -11.615 0.821  -0.173 HBMA 5I1 71 
5I1 HBN  HBN  H  0 1 N N N N N N 6.063  -24.740 44.779 -13.328 3.170  1.954  HBN  5I1 72 
5I1 HBNA HBNA H  0 0 N N N N N N 5.127  -25.770 45.915 -13.412 2.218  0.452  HBNA 5I1 73 
5I1 HBNB HBNB H  0 0 N N N N N N 6.869  -26.102 45.630 -13.402 1.393  2.030  HBNB 5I1 74 
# 
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 
5I1 N1  C2   DOUB Y N 1  
5I1 N1  C6   SING Y N 2  
5I1 C2  N3   SING Y N 3  
5I1 C2  NBB  SING N N 4  
5I1 N3  C4   DOUB Y N 5  
5I1 C4  C5   SING Y N 6  
5I1 C4  CAI  SING N N 7  
5I1 C5  CL5  SING N N 8  
5I1 C5  C6   DOUB Y N 9  
5I1 CAB NAD  SING N N 10 
5I1 CAB CBH  SING N N 11 
5I1 NAD CAH  SING N N 12 
5I1 NAD CBG  SING N N 13 
5I1 OAE CAH  DOUB N N 14 
5I1 CAG NAR  SING N N 15 
5I1 CAH CAM  SING N N 16 
5I1 CAI CAV  SING Y N 17 
5I1 CAI CBE  DOUB Y N 18 
5I1 CAJ CAK  DOUB Y N 19 
5I1 CAJ CAO  SING Y N 20 
5I1 CAJ NBI  SING N N 21 
5I1 CAK CAL  SING Y N 22 
5I1 CAL CAM  DOUB Y N 23 
5I1 CAM CAN  SING Y N 24 
5I1 CAN CAO  DOUB Y N 25 
5I1 CAP OAU  DOUB N N 26 
5I1 CAP NBI  SING N N 27 
5I1 CAP CBJ  SING N N 28 
5I1 NAR CBM  SING N N 29 
5I1 NAR CBN  SING N N 30 
5I1 CAT CBA  SING N N 31 
5I1 CAT CBH  SING N N 32 
5I1 CAV CAW  DOUB Y N 33 
5I1 CAV CBD  SING Y N 34 
5I1 CAW CAX  SING Y N 35 
5I1 CAW NBK  SING Y N 36 
5I1 CAX CAY  DOUB Y N 37 
5I1 CAY CAZ  SING Y N 38 
5I1 CAZ CBD  DOUB Y N 39 
5I1 CBA CBG  SING N N 40 
5I1 NBB CBH  SING N N 41 
5I1 CBE NBK  SING Y N 42 
5I1 CBJ CBL  SING N N 43 
5I1 CBL CBM  SING N N 44 
5I1 C6  H6   SING N N 45 
5I1 CAB HAB  SING N N 46 
5I1 CAB HABA SING N N 47 
5I1 CAG HAG  SING N N 48 
5I1 CAG HAGA SING N N 49 
5I1 CAG HAGB SING N N 50 
5I1 CAK HAK  SING N N 51 
5I1 CAL HAL  SING N N 52 
5I1 CAN HAN  SING N N 53 
5I1 CAO HAO  SING N N 54 
5I1 CAT HAT  SING N N 55 
5I1 CAT HATA SING N N 56 
5I1 CAX HAX  SING N N 57 
5I1 CAY HAY  SING N N 58 
5I1 CAZ HAZ  SING N N 59 
5I1 CBA HBA  SING N N 60 
5I1 CBA HBAA SING N N 61 
5I1 NBB HNBB SING N N 62 
5I1 CBD HBD  SING N N 63 
5I1 CBE HBE  SING N N 64 
5I1 CBG HBG  SING N N 65 
5I1 CBG HBGA SING N N 66 
5I1 CBH HBH  SING N N 67 
5I1 NBI HNBI SING N N 68 
5I1 CBJ HBJ  SING N N 69 
5I1 CBJ HBJA SING N N 70 
5I1 NBK HNBK SING N N 71 
5I1 CBL HBL  SING N N 72 
5I1 CBL HBLA SING N N 73 
5I1 CBM HBM  SING N N 74 
5I1 CBM HBMA SING N N 75 
5I1 CBN HBN  SING N N 76 
5I1 CBN HBNA SING N N 77 
5I1 CBN HBNB SING N N 78 
# 
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 
5I1 InChI            InChI                1.03  "InChI=1S/C30H34ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,8-9,11-14,17-18,22,32H,5-7,10,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/t22-/m1/s1" 
5I1 InChIKey         InChI                1.03  ZVKCKFIOVYZRHX-JOCHJYFZSA-N                                                                                                                                                                                                                 
5I1 SMILES_CANONICAL CACTVS               3.385 "CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45"                                                                                                                                                                
5I1 SMILES           CACTVS               3.385 "CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45"                                                                                                                                                                 
5I1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCC[C@H](C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl"                                                                                                                                                                
5I1 SMILES           "OpenEye OEToolkits" 1.7.6 "CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)N2CCCC(C2)Nc3ncc(c(n3)c4c[nH]c5c4cccc5)Cl"                                                                                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           5I1 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   1.7.6 
_pdbx_chem_comp_identifier.identifier        "N-[4-[(3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidin-1-yl]carbonylphenyl]-4-(dimethylamino)butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5I1 "Create component" 2015-08-17 EBI  
5I1 "Initial release"  2016-06-15 RCSB 
5I1 "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            5I1 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               CBL 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
