data_K1H # _chem_comp.id K1H _chem_comp.name "methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H26 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-15 _chem_comp.pdbx_modified_date 2019-10-25 _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 394.470 _chem_comp.one_letter_code ? _chem_comp.three_letter_code K1H _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 6RFI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 K1H C1 C1 C 0 1 N N N -14.264 -16.681 -15.436 9.263 -1.320 0.053 C1 K1H 1 K1H C3 C2 C 0 1 N N N -15.582 -17.650 -13.728 7.240 -0.089 0.349 C3 K1H 2 K1H O4 O1 O 0 1 N N N -14.859 -17.186 -12.878 7.738 0.371 1.357 O4 K1H 3 K1H C7 C3 C 0 1 N N N -18.461 -18.501 -11.819 3.988 -0.804 -0.872 C7 K1H 4 K1H C9 C4 C 0 1 N N N -18.980 -18.832 -14.172 3.845 0.638 1.072 C9 K1H 5 K1H C10 C5 C 0 1 N N N -17.512 -19.068 -14.470 5.226 1.240 0.789 C10 K1H 6 K1H C11 C6 C 0 1 N N N -20.732 -19.252 -12.467 1.825 -0.176 0.014 C11 K1H 7 K1H C12 C7 C 0 1 N N N -21.302 -17.870 -12.104 1.204 -0.575 -1.326 C12 K1H 8 K1H C13 C8 C 0 1 N N N -22.782 -17.969 -11.737 -0.245 -1.015 -1.107 C13 K1H 9 K1H C14 C9 C 0 1 N N N -22.990 -18.974 -10.618 -1.042 0.142 -0.500 C14 K1H 10 K1H C15 C10 C 0 1 N N N -22.491 -20.347 -11.031 -0.422 0.541 0.840 C15 K1H 11 K1H C16 C11 C 0 1 N N N -21.014 -20.312 -11.400 1.027 0.981 0.621 C16 K1H 12 K1H C20 C12 C 0 1 Y N N -24.316 -19.502 -6.743 -4.131 2.860 -0.395 C20 K1H 13 K1H C22 C13 C 0 1 Y N N -26.520 -19.578 -7.329 -5.775 1.289 -0.026 C22 K1H 14 K1H C24 C14 C 0 1 Y N N -27.222 -19.212 -9.645 -5.154 -1.061 0.118 C24 K1H 15 K1H C27 C15 C 0 1 Y N N -27.875 -19.821 -6.999 -7.119 0.942 0.182 C27 K1H 16 K1H N29 N1 N 0 1 N N N -30.340 -19.484 -11.124 -7.192 -3.825 0.649 N29 K1H 17 K1H O2 O2 O 0 1 N N N -15.383 -17.516 -15.050 7.930 -0.967 -0.403 O2 K1H 18 K1H N5 N2 N 0 1 N N N -16.671 -18.403 -13.461 5.997 0.281 -0.018 N5 K1H 19 K1H C6 C16 C 0 1 N N N -17.005 -18.770 -12.081 5.375 -0.262 -1.235 C6 K1H 20 K1H N8 N3 N 0 1 N N N -19.293 -19.235 -12.790 3.216 0.247 -0.196 N8 K1H 21 K1H N17 N4 N 0 1 N N N -24.382 -19.049 -10.231 -2.430 -0.279 -0.290 N17 K1H 22 K1H C18 C17 C 0 1 Y N N -24.783 -19.180 -8.956 -3.436 0.660 -0.254 C18 K1H 23 K1H N19 N5 N 0 1 Y N N -23.858 -19.276 -7.983 -3.172 1.949 -0.423 N19 K1H 24 K1H N21 N6 N 0 1 Y N N -25.574 -19.665 -6.340 -5.394 2.562 -0.202 N21 K1H 25 K1H C23 C18 C 0 1 Y N N -26.187 -19.295 -8.677 -4.785 0.275 -0.052 C23 K1H 26 K1H C25 C19 C 0 1 Y N N -28.534 -19.457 -9.283 -6.490 -1.375 0.333 C25 K1H 27 K1H C26 C20 C 0 1 Y N N -28.849 -19.762 -7.954 -7.464 -0.361 0.356 C26 K1H 28 K1H C28 C21 C 0 1 N N N -29.555 -19.473 -10.296 -6.881 -2.741 0.509 C28 K1H 29 K1H H1 H1 H 0 1 N N N -14.196 -16.643 -16.533 9.881 -0.423 0.096 H1 K1H 30 K1H H2 H2 H 0 1 N N N -14.412 -15.665 -15.042 9.201 -1.768 1.044 H2 K1H 31 K1H H3 H3 H 0 1 N N N -13.334 -17.102 -15.025 9.707 -2.034 -0.641 H3 K1H 32 K1H H4 H4 H 0 1 N N N -18.655 -17.423 -11.915 3.469 -1.111 -1.780 H4 K1H 33 K1H H5 H5 H 0 1 N N N -18.714 -18.830 -10.800 4.095 -1.662 -0.207 H5 K1H 34 K1H H6 H6 H 0 1 N N N -19.209 -17.764 -14.299 3.954 -0.239 1.710 H6 K1H 35 K1H H7 H7 H 0 1 N N N -19.591 -19.423 -14.870 3.221 1.378 1.574 H7 K1H 36 K1H H8 H8 H 0 1 N N N -17.308 -20.149 -14.456 5.112 2.174 0.239 H8 K1H 37 K1H H9 H9 H 0 1 N N N -17.274 -18.663 -15.465 5.743 1.427 1.730 H9 K1H 38 K1H H10 H10 H 0 1 N N N -21.262 -19.576 -13.375 1.802 -1.028 0.693 H10 K1H 39 K1H H11 H11 H 0 1 N N N -20.745 -17.465 -11.247 1.227 0.277 -2.005 H11 K1H 40 K1H H12 H12 H 0 1 N N N -21.189 -17.196 -12.966 1.773 -1.399 -1.758 H12 K1H 41 K1H H13 H13 H 0 1 N N N -23.139 -16.982 -11.407 -0.687 -1.299 -2.062 H13 K1H 42 K1H H14 H14 H 0 1 N N N -23.353 -18.289 -12.621 -0.267 -1.867 -0.428 H14 K1H 43 K1H H15 H15 H 0 1 N N N -22.397 -18.644 -9.752 -1.020 0.994 -1.179 H15 K1H 44 K1H H16 H16 H 0 1 N N N -23.069 -20.692 -11.901 -0.990 1.365 1.273 H16 K1H 45 K1H H17 H17 H 0 1 N N N -22.635 -21.047 -10.195 -0.444 -0.311 1.519 H17 K1H 46 K1H H18 H18 H 0 1 N N N -20.718 -21.298 -11.788 1.469 1.265 1.576 H18 K1H 47 K1H H19 H19 H 0 1 N N N -20.425 -20.080 -10.500 1.049 1.833 -0.058 H19 K1H 48 K1H H20 H20 H 0 1 N N N -23.565 -19.559 -5.969 -3.861 3.897 -0.533 H20 K1H 49 K1H H21 H21 H 0 1 N N N -26.984 -18.957 -10.667 -4.407 -1.840 0.100 H21 K1H 50 K1H H22 H22 H 0 1 N N N -28.142 -20.056 -5.979 -7.878 1.710 0.203 H22 K1H 51 K1H H23 H23 H 0 1 N N N -16.798 -19.839 -11.928 5.991 -1.069 -1.631 H23 K1H 52 K1H H24 H24 H 0 1 N N N -16.393 -18.175 -11.387 5.276 0.527 -1.979 H24 K1H 53 K1H H26 H26 H 0 1 N N N -24.807 -18.209 -10.568 -2.639 -1.219 -0.176 H26 K1H 54 K1H H27 H27 H 0 1 N N N -29.876 -19.953 -7.680 -8.499 -0.620 0.524 H27 K1H 55 # # 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 K1H C1 O2 SING N N 1 K1H O2 C3 SING N N 2 K1H C10 C9 SING N N 3 K1H C10 N5 SING N N 4 K1H C9 N8 SING N N 5 K1H C3 N5 SING N N 6 K1H C3 O4 DOUB N N 7 K1H N5 C6 SING N N 8 K1H N8 C11 SING N N 9 K1H N8 C7 SING N N 10 K1H C11 C12 SING N N 11 K1H C11 C16 SING N N 12 K1H C12 C13 SING N N 13 K1H C6 C7 SING N N 14 K1H C13 C14 SING N N 15 K1H C16 C15 SING N N 16 K1H N29 C28 TRIP N N 17 K1H C15 C14 SING N N 18 K1H C14 N17 SING N N 19 K1H C28 C25 SING N N 20 K1H N17 C18 SING N N 21 K1H C24 C25 DOUB Y N 22 K1H C24 C23 SING Y N 23 K1H C25 C26 SING Y N 24 K1H C18 C23 DOUB Y N 25 K1H C18 N19 SING Y N 26 K1H C23 C22 SING Y N 27 K1H N19 C20 DOUB Y N 28 K1H C26 C27 DOUB Y N 29 K1H C22 C27 SING Y N 30 K1H C22 N21 DOUB Y N 31 K1H C20 N21 SING Y N 32 K1H C1 H1 SING N N 33 K1H C1 H2 SING N N 34 K1H C1 H3 SING N N 35 K1H C7 H4 SING N N 36 K1H C7 H5 SING N N 37 K1H C9 H6 SING N N 38 K1H C9 H7 SING N N 39 K1H C10 H8 SING N N 40 K1H C10 H9 SING N N 41 K1H C11 H10 SING N N 42 K1H C12 H11 SING N N 43 K1H C12 H12 SING N N 44 K1H C13 H13 SING N N 45 K1H C13 H14 SING N N 46 K1H C14 H15 SING N N 47 K1H C15 H16 SING N N 48 K1H C15 H17 SING N N 49 K1H C16 H18 SING N N 50 K1H C16 H19 SING N N 51 K1H C20 H20 SING N N 52 K1H C24 H21 SING N N 53 K1H C27 H22 SING N N 54 K1H C6 H23 SING N N 55 K1H C6 H24 SING N N 56 K1H N17 H26 SING N N 57 K1H C26 H27 SING N N 58 # # 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 K1H InChI InChI 1.03 "InChI=1S/C21H26N6O2/c1-29-21(28)27-10-8-26(9-11-27)17-5-3-16(4-6-17)25-20-18-12-15(13-22)2-7-19(18)23-14-24-20/h2,7,12,14,16-17H,3-6,8-11H2,1H3,(H,23,24,25)/t16-,17-" K1H InChIKey InChI 1.03 YCFRZMCRPHNZOC-QAQDUYKDSA-N K1H SMILES_CANONICAL CACTVS 3.385 "COC(=O)N1CCN(CC1)[C@@H]2CC[C@H](CC2)Nc3ncnc4ccc(cc34)C#N" K1H SMILES CACTVS 3.385 "COC(=O)N1CCN(CC1)[CH]2CC[CH](CC2)Nc3ncnc4ccc(cc34)C#N" K1H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N" K1H SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)N1CCN(CC1)C2CCC(CC2)Nc3c4cc(ccc4ncn3)C#N" # _pdbx_chem_comp_identifier.comp_id K1H _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "methyl 4-[4-[(6-cyanoquinazolin-4-yl)amino]cyclohexyl]piperazine-1-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site K1H "Create component" 2019-04-15 EBI K1H "Initial release" 2019-10-30 RCSB ##