data_KZS # _chem_comp.id KZS _chem_comp.name "N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H38 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms GSK3368715 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-28 _chem_comp.pdbx_modified_date 2020-06-17 _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 366.541 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KZS _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 6NT2 _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 KZS CAA C1 C 0 1 N N N 13.058 40.016 41.347 6.187 2.608 1.232 CAA KZS 1 KZS CAB C2 C 0 1 N N N 12.780 40.204 42.841 4.949 2.949 0.400 CAB KZS 2 KZS OAC O1 O 0 1 N N N 11.457 39.724 43.149 4.094 1.806 0.328 OAC KZS 3 KZS CAD C3 C 0 1 N N N 11.380 38.360 43.597 2.902 2.019 -0.431 CAD KZS 4 KZS CAE C4 C 0 1 N N N 10.023 38.066 44.274 2.068 0.737 -0.441 CAE KZS 5 KZS CAF C5 C 0 1 N N N 9.960 38.888 45.579 2.880 -0.395 -1.074 CAF KZS 6 KZS OAG O2 O 0 1 N N N 10.078 40.297 45.313 4.072 -0.608 -0.315 OAG KZS 7 KZS CAH C6 C 0 1 N N N 10.953 40.954 46.240 4.907 -1.651 -0.823 CAH KZS 8 KZS CAI C7 C 0 1 N N N 10.911 42.470 46.032 6.146 -1.789 0.062 CAI KZS 9 KZS CAN C8 C 0 1 N N N 8.851 38.402 43.318 1.697 0.358 0.994 CAN KZS 10 KZS CAM C9 C 0 1 N N N 7.499 37.877 43.838 0.863 -0.924 0.984 CAM KZS 11 KZS CAJ C10 C 0 1 N N N 10.012 36.557 44.602 0.792 0.965 -1.254 CAJ KZS 12 KZS CAK C11 C 0 1 N N N 8.658 36.067 45.114 -0.042 -0.318 -1.264 CAK KZS 13 KZS CAL C12 C 0 1 N N N 7.571 36.369 44.105 -0.413 -0.696 0.171 CAL KZS 14 KZS CAO C13 C 0 1 Y N N 6.221 35.831 44.644 -1.235 -1.959 0.162 CAO KZS 15 KZS NAP N1 N 0 1 Y N N 5.499 36.394 45.609 -0.845 -3.159 -0.319 NAP KZS 16 KZS NAQ N2 N 0 1 Y N N 4.461 35.692 45.803 -1.901 -4.061 -0.136 NAQ KZS 17 KZS CAR C14 C 0 1 Y N N 4.465 34.644 44.981 -2.890 -3.422 0.435 CAR KZS 18 KZS CAS C15 C 0 1 Y N N 5.569 34.743 44.258 -2.494 -2.096 0.638 CAS KZS 19 KZS CAT C16 C 0 1 N N N 5.992 33.747 43.183 -3.324 -1.010 1.272 CAT KZS 20 KZS NAU N3 N 0 1 N N N 5.226 33.869 41.920 -3.913 -0.167 0.223 NAU KZS 21 KZS CAV C17 C 0 1 N N N 5.483 35.122 41.175 -4.883 -0.926 -0.578 CAV KZS 22 KZS CAW C18 C 0 1 N N N 5.395 32.659 41.069 -4.531 1.035 0.798 CAW KZS 23 KZS CAX C19 C 0 1 N N N 6.877 32.337 40.826 -4.909 2.001 -0.326 CAX KZS 24 KZS NAY N4 N 0 1 N N N 7.125 31.388 39.735 -5.527 3.204 0.249 NAY KZS 25 KZS CAZ C20 C 0 1 N N N 8.476 31.628 39.195 -5.904 4.157 -0.804 CAZ KZS 26 KZS H1 H1 H 0 1 N N N 14.068 40.383 41.113 5.880 2.319 2.238 H1 KZS 27 KZS H2 H2 H 0 1 N N N 12.987 38.948 41.093 6.723 1.782 0.765 H2 KZS 28 KZS H3 H3 H 0 1 N N N 12.318 40.582 40.762 6.839 3.480 1.288 H3 KZS 29 KZS H4 H4 H 0 1 N N N 13.520 39.638 43.425 4.413 3.775 0.868 H4 KZS 30 KZS H5 H5 H 0 1 N N N 12.851 41.272 43.095 5.255 3.238 -0.605 H5 KZS 31 KZS H6 H6 H 0 1 N N N 11.501 37.692 42.732 2.324 2.826 0.019 H6 KZS 32 KZS H7 H7 H 0 1 N N N 12.188 38.174 44.320 3.166 2.289 -1.454 H7 KZS 33 KZS H8 H8 H 0 1 N N N 8.998 38.696 46.078 2.286 -1.309 -1.081 H8 KZS 34 KZS H9 H9 H 0 1 N N N 10.783 38.577 46.239 3.144 -0.126 -2.096 H9 KZS 35 KZS H10 H10 H 0 1 N N N 10.635 40.720 47.267 4.354 -2.590 -0.825 H10 KZS 36 KZS H11 H11 H 0 1 N N N 11.981 40.595 46.084 5.213 -1.407 -1.841 H11 KZS 37 KZS H12 H12 H 0 1 N N N 11.587 42.958 46.750 6.783 -2.584 -0.326 H12 KZS 38 KZS H13 H13 H 0 1 N N N 11.231 42.708 45.007 6.699 -0.850 0.064 H13 KZS 39 KZS H14 H14 H 0 1 N N N 9.885 42.833 46.189 5.840 -2.033 1.080 H14 KZS 40 KZS H15 H15 H 0 1 N N N 9.053 37.946 42.338 2.607 0.196 1.573 H15 KZS 41 KZS H16 H16 H 0 1 N N N 8.787 39.495 43.208 1.119 1.165 1.445 H16 KZS 42 KZS H17 H17 H 0 1 N N N 7.245 38.398 44.773 1.442 -1.731 0.534 H17 KZS 43 KZS H18 H18 H 0 1 N N N 6.721 38.074 43.085 0.599 -1.194 2.007 H18 KZS 44 KZS H19 H19 H 0 1 N N N 10.265 35.998 43.689 0.213 1.771 -0.804 H19 KZS 45 KZS H20 H20 H 0 1 N N N 10.771 36.361 45.374 1.056 1.234 -2.277 H20 KZS 46 KZS H21 H21 H 0 1 N N N 8.424 36.574 46.062 -0.951 -0.155 -1.843 H21 KZS 47 KZS H22 H22 H 0 1 N N N 8.705 34.981 45.281 0.536 -1.124 -1.715 H22 KZS 48 KZS H23 H23 H 0 1 N N N 7.803 35.853 43.162 -0.992 0.110 0.622 H23 KZS 49 KZS H24 H24 H 0 1 N N N 5.736 37.232 46.100 0.015 -3.361 -0.720 H24 KZS 50 KZS H25 H25 H 0 1 N N N 3.716 33.868 44.917 -3.845 -3.846 0.706 H25 KZS 51 KZS H26 H26 H 0 1 N N N 5.851 32.730 43.578 -4.120 -1.461 1.866 H26 KZS 52 KZS H27 H27 H 0 1 N N N 7.057 33.909 42.960 -2.692 -0.399 1.917 H27 KZS 53 KZS H29 H29 H 0 1 N N N 5.345 35.983 41.846 -5.682 -1.290 0.067 H29 KZS 54 KZS H30 H30 H 0 1 N N N 6.514 35.116 40.793 -5.304 -0.278 -1.348 H30 KZS 55 KZS H31 H31 H 0 1 N N N 4.780 35.198 40.332 -4.383 -1.772 -1.049 H31 KZS 56 KZS H32 H32 H 0 1 N N N 4.905 32.834 40.100 -5.426 0.754 1.352 H32 KZS 57 KZS H33 H33 H 0 1 N N N 4.922 31.802 41.570 -3.824 1.520 1.472 H33 KZS 58 KZS H34 H34 H 0 1 N N N 7.292 31.912 41.752 -4.013 2.283 -0.880 H34 KZS 59 KZS H35 H35 H 0 1 N N N 7.398 33.276 40.589 -5.615 1.517 -1.000 H35 KZS 60 KZS H36 H36 H 0 1 N N N 6.446 31.521 39.013 -4.916 3.636 0.926 H36 KZS 61 KZS H38 H38 H 0 1 N N N 8.675 30.922 38.375 -5.015 4.453 -1.361 H38 KZS 62 KZS H39 H39 H 0 1 N N N 8.541 32.658 38.815 -6.617 3.687 -1.481 H39 KZS 63 KZS H40 H40 H 0 1 N N N 9.220 31.483 39.992 -6.359 5.037 -0.351 H40 KZS 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 KZS CAZ NAY SING N N 1 KZS NAY CAX SING N N 2 KZS CAX CAW SING N N 3 KZS CAW NAU SING N N 4 KZS CAV NAU SING N N 5 KZS CAA CAB SING N N 6 KZS NAU CAT SING N N 7 KZS CAB OAC SING N N 8 KZS OAC CAD SING N N 9 KZS CAT CAS SING N N 10 KZS CAN CAM SING N N 11 KZS CAN CAE SING N N 12 KZS CAD CAE SING N N 13 KZS CAM CAL SING N N 14 KZS CAL CAO SING N N 15 KZS CAL CAK SING N N 16 KZS CAS CAO DOUB Y N 17 KZS CAS CAR SING Y N 18 KZS CAE CAJ SING N N 19 KZS CAE CAF SING N N 20 KZS CAJ CAK SING N N 21 KZS CAO NAP SING Y N 22 KZS CAR NAQ DOUB Y N 23 KZS OAG CAF SING N N 24 KZS OAG CAH SING N N 25 KZS NAP NAQ SING Y N 26 KZS CAI CAH SING N N 27 KZS CAA H1 SING N N 28 KZS CAA H2 SING N N 29 KZS CAA H3 SING N N 30 KZS CAB H4 SING N N 31 KZS CAB H5 SING N N 32 KZS CAD H6 SING N N 33 KZS CAD H7 SING N N 34 KZS CAF H8 SING N N 35 KZS CAF H9 SING N N 36 KZS CAH H10 SING N N 37 KZS CAH H11 SING N N 38 KZS CAI H12 SING N N 39 KZS CAI H13 SING N N 40 KZS CAI H14 SING N N 41 KZS CAN H15 SING N N 42 KZS CAN H16 SING N N 43 KZS CAM H17 SING N N 44 KZS CAM H18 SING N N 45 KZS CAJ H19 SING N N 46 KZS CAJ H20 SING N N 47 KZS CAK H21 SING N N 48 KZS CAK H22 SING N N 49 KZS CAL H23 SING N N 50 KZS NAP H24 SING N N 51 KZS CAR H25 SING N N 52 KZS CAT H26 SING N N 53 KZS CAT H27 SING N N 54 KZS CAV H29 SING N N 55 KZS CAV H30 SING N N 56 KZS CAV H31 SING N N 57 KZS CAW H32 SING N N 58 KZS CAW H33 SING N N 59 KZS CAX H34 SING N N 60 KZS CAX H35 SING N N 61 KZS NAY H36 SING N N 62 KZS CAZ H38 SING N N 63 KZS CAZ H39 SING N N 64 KZS CAZ H40 SING N N 65 # # 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 KZS SMILES ACDLabs 12.01 "CCOCC1(CCC(CC1)c2nncc2CN(C)CCNC)COCC" KZS InChI InChI 1.03 "InChI=1S/C20H38N4O2/c1-5-25-15-20(16-26-6-2)9-7-17(8-10-20)19-18(13-22-23-19)14-24(4)12-11-21-3/h13,17,21H,5-12,14-16H2,1-4H3,(H,22,23)" KZS InChIKey InChI 1.03 SPEGERVLTUWZPA-UHFFFAOYSA-N KZS SMILES_CANONICAL CACTVS 3.385 "CCOCC1(CCC(CC1)c2[nH]ncc2CN(C)CCNC)COCC" KZS SMILES CACTVS 3.385 "CCOCC1(CCC(CC1)c2[nH]ncc2CN(C)CCNC)COCC" KZS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOCC1(CCC(CC1)c2c(cn[nH]2)CN(C)CCNC)COCC" KZS SMILES "OpenEye OEToolkits" 2.0.7 "CCOCC1(CCC(CC1)c2c(cn[nH]2)CN(C)CCNC)COCC" # # 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 KZS "SYSTEMATIC NAME" ACDLabs 12.01 "N~1~-({5-[4,4-bis(ethoxymethyl)cyclohexyl]-1H-pyrazol-4-yl}methyl)-N~1~,N~2~-dimethylethane-1,2-diamine" KZS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}'-[[5-[4,4-bis(ethoxymethyl)cyclohexyl]-1~{H}-pyrazol-4-yl]methyl]-~{N},~{N}'-dimethyl-ethane-1,2-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KZS "Create component" 2019-01-28 RCSB KZS "Initial release" 2019-07-10 RCSB KZS "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id KZS _pdbx_chem_comp_synonyms.name GSK3368715 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##