data_KR4 # _chem_comp.id KR4 _chem_comp.name "2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H19 Cl N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-08 _chem_comp.pdbx_modified_date 2019-05-03 _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 354.833 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KR4 _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 6NJI _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 KR4 C4 C1 C 0 1 Y N N -20.078 -15.056 99.932 -1.035 -2.138 0.063 C4 KR4 1 KR4 C5 C2 C 0 1 Y N N -21.222 -14.483 97.961 1.363 -2.104 -0.152 C5 KR4 2 KR4 C6 C3 C 0 1 Y N N -21.335 -13.317 97.234 1.551 -0.974 0.633 C6 KR4 3 KR4 C7 C4 C 0 1 Y N N -22.535 -12.947 96.608 2.741 -0.278 0.565 C7 KR4 4 KR4 C8 C5 C 0 1 Y N N -23.682 -13.739 96.740 3.745 -0.704 -0.285 C8 KR4 5 KR4 C10 C6 C 0 1 Y N N -22.384 -15.225 98.146 2.374 -2.530 -1.004 C10 KR4 6 KR4 C9 C7 C 0 1 Y N N -23.588 -14.857 97.532 3.562 -1.828 -1.068 C9 KR4 7 KR4 C12 C8 C 0 1 N N N -25.684 -12.124 96.640 6.025 -0.505 0.671 C12 KR4 8 KR4 C11 C9 C 0 1 N N N -25.007 -13.392 96.061 5.043 0.059 -0.358 C11 KR4 9 KR4 C18 C10 C 0 1 Y N N -22.821 -17.286 102.386 -1.062 2.036 -0.090 C18 KR4 10 KR4 C3 C11 C 0 1 Y N N -21.029 -15.647 102.012 -2.210 -0.164 0.149 C3 KR4 11 KR4 C2 C12 C 0 1 Y N N -18.822 -14.975 101.949 -3.311 -2.169 0.375 C2 KR4 12 KR4 C1 C13 C 0 1 N N N -17.457 -14.725 102.554 -4.590 -2.940 0.579 C1 KR4 13 KR4 CL CL1 CL 0 0 N N N -24.695 -19.283 102.553 0.371 4.313 -0.372 CL KR4 14 KR4 C17 C14 C 0 1 Y N N -23.913 -17.766 103.111 -1.097 3.416 -0.138 C17 KR4 15 KR4 C16 C15 C 0 1 Y N N -24.370 -17.097 104.238 -2.300 4.085 0.001 C16 KR4 16 KR4 C15 C16 C 0 1 Y N N -23.759 -15.928 104.635 -3.474 3.376 0.189 C15 KR4 17 KR4 C14 C17 C 0 1 Y N N -22.659 -15.450 103.914 -3.450 1.998 0.237 C14 KR4 18 KR4 C13 C18 C 0 1 Y N N -22.199 -16.137 102.803 -2.241 1.318 0.098 C13 KR4 19 KR4 N N1 N 0 1 Y N N -19.876 -15.429 102.684 -3.338 -0.848 0.329 N KR4 20 KR4 N1 N2 N 0 1 Y N N -21.160 -15.447 100.649 -1.057 -0.810 0.016 N1 KR4 21 KR4 N2 N3 N 0 1 Y N N -18.949 -14.777 100.606 -2.166 -2.815 0.243 N2 KR4 22 KR4 C C19 C 0 1 N N N -17.438 -13.935 103.816 -5.218 -3.254 -0.780 C KR4 23 KR4 N3 N4 N 0 1 N N N -20.074 -14.708 98.621 0.161 -2.815 -0.081 N3 KR4 24 KR4 O O1 O 0 1 N N N -24.989 -10.885 96.274 7.255 0.219 0.602 O KR4 25 KR4 H1 H1 H 0 1 N N N -20.475 -12.670 97.144 0.766 -0.641 1.297 H1 KR4 26 KR4 H2 H2 H 0 1 N N N -22.574 -12.043 96.019 2.888 0.601 1.176 H2 KR4 27 KR4 H3 H3 H 0 1 N N N -22.357 -16.102 98.776 2.232 -3.411 -1.613 H3 KR4 28 KR4 H4 H4 H 0 1 N N N -24.465 -15.468 97.685 4.348 -2.158 -1.731 H4 KR4 29 KR4 H5 H5 H 0 1 N N N -26.715 -12.073 96.260 5.601 -0.405 1.671 H5 KR4 30 KR4 H6 H6 H 0 1 N N N -25.701 -12.206 97.737 6.210 -1.557 0.458 H6 KR4 31 KR4 H7 H7 H 0 1 N N N -25.695 -14.241 96.185 5.467 -0.040 -1.357 H7 KR4 32 KR4 H8 H8 H 0 1 N N N -24.817 -13.227 94.990 4.858 1.112 -0.144 H8 KR4 33 KR4 H9 H9 H 0 1 N N N -22.471 -17.812 101.510 -0.123 1.514 -0.203 H9 KR4 34 KR4 H10 H10 H 0 1 N N N -16.997 -15.702 102.762 -4.373 -3.870 1.103 H10 KR4 35 KR4 H11 H11 H 0 1 N N N -16.853 -14.186 101.810 -5.284 -2.342 1.170 H11 KR4 36 KR4 H12 H12 H 0 1 N N N -25.202 -17.492 104.802 -2.324 5.164 -0.037 H12 KR4 37 KR4 H13 H13 H 0 1 N N N -24.125 -15.386 105.494 -4.410 3.904 0.297 H13 KR4 38 KR4 H14 H14 H 0 1 N N N -22.166 -14.541 104.226 -4.367 1.446 0.384 H14 KR4 39 KR4 H15 H15 H 0 1 N N N -16.400 -13.818 104.160 -6.143 -3.812 -0.633 H15 KR4 40 KR4 H16 H16 H 0 1 N N N -17.878 -12.943 103.634 -5.435 -2.324 -1.305 H16 KR4 41 KR4 H17 H17 H 0 1 N N N -18.022 -14.460 104.586 -4.524 -3.852 -1.372 H17 KR4 42 KR4 H18 H18 H 0 1 N N N -19.203 -14.618 98.138 0.166 -3.784 -0.132 H18 KR4 43 KR4 H19 H19 H 0 1 N N N -25.444 -10.142 96.653 7.926 -0.085 1.229 H19 KR4 44 # # 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 KR4 C11 C12 SING N N 1 KR4 C11 C8 SING N N 2 KR4 O C12 SING N N 3 KR4 C7 C8 DOUB Y N 4 KR4 C7 C6 SING Y N 5 KR4 C8 C9 SING Y N 6 KR4 C6 C5 DOUB Y N 7 KR4 C9 C10 DOUB Y N 8 KR4 C5 C10 SING Y N 9 KR4 C5 N3 SING N N 10 KR4 N3 C4 SING N N 11 KR4 C4 N2 DOUB Y N 12 KR4 C4 N1 SING Y N 13 KR4 N2 C2 SING Y N 14 KR4 N1 C3 DOUB Y N 15 KR4 C2 C1 SING N N 16 KR4 C2 N DOUB Y N 17 KR4 C3 N SING Y N 18 KR4 C3 C13 SING N N 19 KR4 C18 C13 DOUB Y N 20 KR4 C18 C17 SING Y N 21 KR4 CL C17 SING N N 22 KR4 C1 C SING N N 23 KR4 C13 C14 SING Y N 24 KR4 C17 C16 DOUB Y N 25 KR4 C14 C15 DOUB Y N 26 KR4 C16 C15 SING Y N 27 KR4 C6 H1 SING N N 28 KR4 C7 H2 SING N N 29 KR4 C10 H3 SING N N 30 KR4 C9 H4 SING N N 31 KR4 C12 H5 SING N N 32 KR4 C12 H6 SING N N 33 KR4 C11 H7 SING N N 34 KR4 C11 H8 SING N N 35 KR4 C18 H9 SING N N 36 KR4 C1 H10 SING N N 37 KR4 C1 H11 SING N N 38 KR4 C16 H12 SING N N 39 KR4 C15 H13 SING N N 40 KR4 C14 H14 SING N N 41 KR4 C H15 SING N N 42 KR4 C H16 SING N N 43 KR4 C H17 SING N N 44 KR4 N3 H18 SING N N 45 KR4 O H19 SING N N 46 # # 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 KR4 SMILES ACDLabs 12.01 "c2(nc(CC)nc(c1cc(Cl)ccc1)n2)Nc3ccc(cc3)CCO" KR4 InChI InChI 1.03 "InChI=1S/C19H19ClN4O/c1-2-17-22-18(14-4-3-5-15(20)12-14)24-19(23-17)21-16-8-6-13(7-9-16)10-11-25/h3-9,12,25H,2,10-11H2,1H3,(H,21,22,23,24)" KR4 InChIKey InChI 1.03 WKMVCRJLJVVRHA-UHFFFAOYSA-N KR4 SMILES_CANONICAL CACTVS 3.385 "CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3" KR4 SMILES CACTVS 3.385 "CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3" KR4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1nc(nc(n1)Nc2ccc(cc2)CCO)c3cccc(c3)Cl" KR4 SMILES "OpenEye OEToolkits" 2.0.6 "CCc1nc(nc(n1)Nc2ccc(cc2)CCO)c3cccc(c3)Cl" # # 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 KR4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol" KR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[4-[[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino]phenyl]ethanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KR4 "Create component" 2019-01-08 RCSB KR4 "Initial release" 2019-05-08 RCSB ##