data_LCI
# 
_chem_comp.id                                    LCI 
_chem_comp.name                                  "[4-[[4-[5-(cyclopropylmethyl)-1-methyl-pyrazol-4-yl]-5-fluoranyl-pyrimidin-2-yl]amino]cyclohexyl]azanium" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H26 F N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2018-07-04 
_chem_comp.pdbx_modified_date                    2018-08-24 
_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                        345.438 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LCI 
_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        6GZD 
_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 
LCI F   F1  F 0 1 N N N -1.780 -16.137 -6.664  -2.188 3.366  -0.382 F   LCI 1  
LCI C6  C1  C 0 1 Y N N -2.669 -16.164 -7.653  -1.232 2.435  -0.170 C6  LCI 2  
LCI C5  C2  C 0 1 Y N N -2.757 -15.109 -8.540  0.108  2.780  -0.187 C5  LCI 3  
LCI N2  N1  N 0 1 Y N N -3.679 -15.133 -9.569  1.020  1.842  0.025  N2  LCI 4  
LCI C7  C3  C 0 1 Y N N -3.514 -17.247 -7.807  -1.574 1.101  0.078  C7  LCI 5  
LCI N5  N2  N 0 1 Y N N -4.433 -17.266 -8.834  -0.603 0.214  0.283  N5  LCI 6  
LCI C4  C4  C 0 1 Y N N -4.521 -16.216 -9.718  0.667  0.586  0.252  C4  LCI 7  
LCI N1  N3  N 0 1 N N N -5.470 -16.266 -10.755 1.653  -0.363 0.469  N1  LCI 8  
LCI C3  C5  C 0 1 N N N -6.310 -17.467 -10.927 3.065  0.029  0.445  C3  LCI 9  
LCI C2  C6  C 0 1 N N N -7.553 -17.098 -11.738 3.882  -0.956 1.283  C2  LCI 10 
LCI C1  C7  C 0 1 N N N -8.484 -18.311 -11.860 5.356  -0.547 1.259  C1  LCI 11 
LCI C16 C8  C 0 1 N N N -5.560 -18.618 -11.626 3.574  0.015  -0.998 C16 LCI 12 
LCI C17 C9  C 0 1 N N N -6.482 -19.843 -11.713 5.048  0.424  -1.023 C17 LCI 13 
LCI C   C10 C 0 1 N N N -7.745 -19.490 -12.514 5.865  -0.561 -0.184 C   LCI 14 
LCI N   N4  N 1 1 N N N -8.641 -20.654 -12.551 7.280  -0.168 -0.208 N   LCI 15 
LCI C8  C11 C 0 1 Y N N -3.468 -18.400 -6.893  -2.996 0.682  0.113  C8  LCI 16 
LCI C15 C12 C 0 1 Y N N -2.729 -18.448 -5.735  -4.115 1.515  -0.086 C15 LCI 17 
LCI N4  N5  N 0 1 Y N N -2.954 -19.660 -5.192  -5.190 0.781  0.022  N4  LCI 18 
LCI N3  N6  N 0 1 Y N N -3.744 -20.316 -5.919  -4.805 -0.538 0.291  N3  LCI 19 
LCI C14 C13 C 0 1 N N N -4.194 -21.682 -5.611  -5.709 -1.674 0.481  C14 LCI 20 
LCI C9  C14 C 0 1 Y N N -4.108 -19.604 -6.995  -3.460 -0.583 0.338  C9  LCI 21 
LCI C10 C15 C 0 1 N N N -5.042 -20.039 -8.103  -2.619 -1.806 0.596  C10 LCI 22 
LCI C11 C16 C 0 1 N N N -6.494 -19.818 -7.686  -2.290 -2.489 -0.733 C11 LCI 23 
LCI C13 C17 C 0 1 N N N -7.319 -21.057 -8.041  -0.819 -2.556 -1.148 C13 LCI 24 
LCI C12 C18 C 0 1 N N N -6.856 -20.833 -6.602  -1.539 -3.821 -0.677 C12 LCI 25 
LCI H1  H1  H 0 1 N N N -2.100 -14.259 -8.429  0.407  3.801  -0.371 H1  LCI 26 
LCI H2  H2  H 0 1 N N N -4.969 -16.138 -11.611 1.409  -1.286 0.636  H2  LCI 27 
LCI H3  H3  H 0 1 N N N -6.636 -17.821 -9.938  3.170  1.032  0.858  H3  LCI 28 
LCI H4  H4  H 0 1 N N N -7.248 -16.772 -12.743 3.519  -0.946 2.311  H4  LCI 29 
LCI H5  H5  H 0 1 N N N -8.087 -16.279 -11.233 3.776  -1.959 0.871  H5  LCI 30 
LCI H6  H6  H 0 1 N N N -9.353 -18.040 -12.478 5.461  0.456  1.672  H6  LCI 31 
LCI H7  H7  H 0 1 N N N -8.825 -18.608 -10.857 5.938  -1.249 1.856  H7  LCI 32 
LCI H8  H8  H 0 1 N N N -4.660 -18.875 -11.048 3.468  -0.988 -1.411 H8  LCI 33 
LCI H9  H9  H 0 1 N N N -5.268 -18.305 -12.639 2.992  0.717  -1.595 H9  LCI 34 
LCI H10 H10 H 0 1 N N N -6.769 -20.156 -10.698 5.410  0.415  -2.050 H10 LCI 35 
LCI H11 H11 H 0 1 N N N -5.950 -20.665 -12.214 5.153  1.428  -0.610 H11 LCI 36 
LCI H12 H12 H 0 1 N N N -7.454 -19.208 -13.537 5.759  -1.564 -0.597 H12 LCI 37 
LCI H13 H13 H 0 1 N N N -8.168 -21.426 -12.975 7.819  -0.817 0.345  H13 LCI 38 
LCI H14 H14 H 0 1 N N N -8.908 -20.898 -11.619 7.616  -0.177 -1.160 H14 LCI 39 
LCI H15 H15 H 0 1 N N N -9.457 -20.430 -13.084 7.378  0.761  0.174  H15 LCI 40 
LCI H16 H16 H 0 1 N N N -2.094 -17.669 -5.339  -4.089 2.575  -0.290 H16 LCI 41 
LCI H17 H17 H 0 1 N N N -3.735 -22.016 -4.669  -5.899 -2.152 -0.480 H17 LCI 42 
LCI H18 H18 H 0 1 N N N -5.289 -21.693 -5.510  -5.250 -2.394 1.160  H18 LCI 43 
LCI H19 H19 H 0 1 N N N -3.894 -22.359 -6.425  -6.649 -1.323 0.906  H19 LCI 44 
LCI H20 H20 H 0 1 N N N -4.883 -21.107 -8.314  -1.694 -1.514 1.093  H20 LCI 45 
LCI H21 H21 H 0 1 N N N -4.830 -19.451 -9.008  -3.170 -2.498 1.233  H21 LCI 46 
LCI H22 H22 H 0 1 N N N -6.943 -18.814 -7.698  -3.031 -2.362 -1.523 H22 LCI 47 
LCI H23 H23 H 0 1 N N N -8.383 -20.954 -8.299  -0.592 -2.472 -2.211 H23 LCI 48 
LCI H24 H24 H 0 1 N N N -6.872 -21.861 -8.644  -0.085 -2.113 -0.474 H24 LCI 49 
LCI H25 H25 H 0 1 N N N -7.587 -20.569 -5.824  -1.279 -4.211 0.307  H25 LCI 50 
LCI H26 H26 H 0 1 N N N -6.076 -21.477 -6.169  -1.785 -4.570 -1.430 H26 LCI 51 
# 
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 
LCI N   C   SING N N 1  
LCI C   C1  SING N N 2  
LCI C   C17 SING N N 3  
LCI C1  C2  SING N N 4  
LCI C2  C3  SING N N 5  
LCI C17 C16 SING N N 6  
LCI C16 C3  SING N N 7  
LCI C3  N1  SING N N 8  
LCI N1  C4  SING N N 9  
LCI C4  N2  DOUB Y N 10 
LCI C4  N5  SING Y N 11 
LCI N2  C5  SING Y N 12 
LCI N5  C7  DOUB Y N 13 
LCI C5  C6  DOUB Y N 14 
LCI C10 C11 SING N N 15 
LCI C10 C9  SING N N 16 
LCI C13 C11 SING N N 17 
LCI C13 C12 SING N N 18 
LCI C7  C6  SING Y N 19 
LCI C7  C8  SING N N 20 
LCI C11 C12 SING N N 21 
LCI C6  F   SING N N 22 
LCI C9  C8  DOUB Y N 23 
LCI C9  N3  SING Y N 24 
LCI C8  C15 SING Y N 25 
LCI N3  C14 SING N N 26 
LCI N3  N4  SING Y N 27 
LCI C15 N4  DOUB Y N 28 
LCI C5  H1  SING N N 29 
LCI N1  H2  SING N N 30 
LCI C3  H3  SING N N 31 
LCI C2  H4  SING N N 32 
LCI C2  H5  SING N N 33 
LCI C1  H6  SING N N 34 
LCI C1  H7  SING N N 35 
LCI C16 H8  SING N N 36 
LCI C16 H9  SING N N 37 
LCI C17 H10 SING N N 38 
LCI C17 H11 SING N N 39 
LCI C   H12 SING N N 40 
LCI N   H13 SING N N 41 
LCI N   H14 SING N N 42 
LCI N   H15 SING N N 43 
LCI C15 H16 SING N N 44 
LCI C14 H17 SING N N 45 
LCI C14 H18 SING N N 46 
LCI C14 H19 SING N N 47 
LCI C10 H20 SING N N 48 
LCI C10 H21 SING N N 49 
LCI C11 H22 SING N N 50 
LCI C13 H23 SING N N 51 
LCI C13 H24 SING N N 52 
LCI C12 H25 SING N N 53 
LCI C12 H26 SING N N 54 
# 
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 
LCI InChI            InChI                1.03  "InChI=1S/C18H25FN6/c1-25-16(8-11-2-3-11)14(9-22-25)17-15(19)10-21-18(24-17)23-13-6-4-12(20)5-7-13/h9-13H,2-8,20H2,1H3,(H,21,23,24)/p+1/t12-,13-" 
LCI InChIKey         InChI                1.03  YSPIHUWHLMNFOV-JOCQHMNTSA-O                                                                                                                       
LCI SMILES_CANONICAL CACTVS               3.385 "Cn1ncc(c1CC2CC2)c3nc(N[C@H]4CC[C@H]([NH3+])CC4)ncc3F"                                                                                            
LCI SMILES           CACTVS               3.385 "Cn1ncc(c1CC2CC2)c3nc(N[CH]4CC[CH]([NH3+])CC4)ncc3F"                                                                                              
LCI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cn1c(c(cn1)c2c(cnc(n2)NC3CCC(CC3)[NH3+])F)CC4CC4"                                                                                                
LCI SMILES           "OpenEye OEToolkits" 2.0.6 "Cn1c(c(cn1)c2c(cnc(n2)NC3CCC(CC3)[NH3+])F)CC4CC4"                                                                                                
# 
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 
LCI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[[4-[5-(cyclopropylmethyl)-1-methyl-pyrazol-4-yl]-5-fluoranyl-pyrimidin-2-yl]amino]cyclohexyl]azanium" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LCI "Create component" 2018-07-04 RCSB 
LCI "Initial release"  2018-08-29 RCSB 
# 
