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 #