data_95K # _chem_comp.id 95K _chem_comp.name "1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H29 Br N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-24 _chem_comp.pdbx_modified_date 2018-03-23 _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 421.378 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 95K _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 5NRA _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 95K BR7 BR1 BR 0 0 N N N 89.776 38.368 21.962 -6.287 1.971 -0.230 BR7 95K 1 95K C2 C1 C 0 1 Y N N 90.721 36.720 22.320 -4.858 0.758 0.024 C2 95K 2 95K C3 C2 C 0 1 Y N N 91.871 36.444 21.521 -4.473 -0.082 -1.005 C3 95K 3 95K C4 C3 C 0 1 Y N N 92.568 35.280 21.750 -3.429 -0.969 -0.819 C4 95K 4 95K C5 C4 C 0 1 Y N N 92.143 34.407 22.752 -2.770 -1.015 0.395 C5 95K 5 95K C6 C5 C 0 1 Y N N 90.997 34.688 23.558 -3.154 -0.175 1.423 C6 95K 6 95K C1 C6 C 0 1 Y N N 90.293 35.860 23.332 -4.195 0.716 1.236 C1 95K 7 95K C8 C7 C 0 1 N N N 92.913 33.134 23.005 -1.632 -1.982 0.598 C8 95K 8 95K C9 C8 C 0 1 N N N 94.367 33.364 23.506 -0.315 -1.311 0.199 C9 95K 9 95K N10 N1 N 0 1 N N N 95.014 32.145 24.077 0.794 -2.253 0.396 N10 95K 10 95K C23 C9 C 0 1 N N N 94.260 31.728 25.230 0.688 -3.392 -0.526 C23 95K 11 95K C24 C10 C 0 1 N N N 94.093 32.721 26.388 1.704 -4.465 -0.130 C24 95K 12 95K C26 C11 C 0 1 N N N 93.095 32.223 27.409 1.343 -5.025 1.248 C26 95K 13 95K C25 C12 C 0 1 N N N 95.465 32.908 27.041 1.681 -5.595 -1.162 C25 95K 14 95K C11 C13 C 0 1 N N N 95.024 31.037 23.085 2.090 -1.578 0.252 C11 95K 15 95K C16 C14 C 0 1 N N N 95.656 31.446 21.805 2.138 -0.844 -1.090 C16 95K 16 95K C15 C15 C 0 1 N N N 95.542 30.328 20.795 3.467 -0.092 -1.208 C15 95K 17 95K N14 N2 N 0 1 N N N 96.133 29.111 21.326 3.588 0.865 -0.101 N14 95K 18 95K C13 C16 C 0 1 N N N 95.637 28.710 22.630 3.592 0.179 1.197 C13 95K 19 95K C12 C17 C 0 1 N N N 95.707 29.834 23.631 2.268 -0.564 1.386 C12 95K 20 95K C17 C18 C 0 1 Y N N 96.242 28.091 20.393 4.721 1.656 -0.250 C17 95K 21 95K N21 N3 N 0 1 Y N N 96.870 28.220 19.196 5.130 2.640 0.605 N21 95K 22 95K C20 C19 C 0 1 Y N N 96.758 27.004 18.611 6.286 3.174 0.110 C20 95K 23 95K N22 N4 N 0 1 N N N 97.309 26.689 17.320 7.023 4.201 0.686 N22 95K 24 95K N19 N5 N 0 1 Y N N 96.090 26.182 19.425 6.578 2.548 -1.003 N19 95K 25 95K N18 N6 N 0 1 Y N N 95.770 26.855 20.527 5.586 1.585 -1.231 N18 95K 26 95K H1 H1 H 0 1 N N N 92.187 37.134 20.753 -4.989 -0.046 -1.954 H1 95K 27 95K H2 H2 H 0 1 N N N 93.439 35.043 21.157 -3.129 -1.625 -1.622 H2 95K 28 95K H3 H3 H 0 1 N N N 90.685 33.999 24.329 -2.639 -0.211 2.372 H3 95K 29 95K H4 H4 H 0 1 N N N 89.427 36.104 23.930 -4.492 1.375 2.038 H4 95K 30 95K H5 H5 H 0 1 N N N 92.374 32.549 23.764 -1.587 -2.275 1.647 H5 95K 31 95K H6 H6 H 0 1 N N N 92.957 32.564 22.065 -1.791 -2.865 -0.020 H6 95K 32 95K H7 H7 H 0 1 N N N 94.974 33.712 22.657 -0.361 -1.018 -0.850 H7 95K 33 95K H8 H8 H 0 1 N N N 94.346 34.141 24.285 -0.156 -0.428 0.817 H8 95K 34 95K H10 H10 H 0 1 N N N 93.251 31.462 24.881 -0.318 -3.808 -0.476 H10 95K 35 95K H11 H11 H 0 1 N N N 94.755 30.834 25.637 0.892 -3.056 -1.543 H11 95K 36 95K H12 H12 H 0 1 N N N 93.752 33.686 25.986 2.701 -4.027 -0.094 H12 95K 37 95K H13 H13 H 0 1 N N N 93.002 32.959 28.221 0.346 -5.464 1.211 H13 95K 38 95K H14 H14 H 0 1 N N N 92.116 32.084 26.927 2.066 -5.790 1.530 H14 95K 39 95K H15 H15 H 0 1 N N N 93.440 31.264 27.821 1.359 -4.221 1.983 H15 95K 40 95K H16 H16 H 0 1 N N N 95.380 33.617 27.878 1.938 -5.196 -2.143 H16 95K 41 95K H17 H17 H 0 1 N N N 95.827 31.940 27.416 2.404 -6.360 -0.879 H17 95K 42 95K H18 H18 H 0 1 N N N 96.174 33.302 26.298 0.684 -6.034 -1.198 H18 95K 43 95K H19 H19 H 0 1 N N N 93.979 30.765 22.874 2.892 -2.316 0.294 H19 95K 44 95K H20 H20 H 0 1 N N N 96.718 31.674 21.979 2.055 -1.565 -1.903 H20 95K 45 95K H21 H21 H 0 1 N N N 95.148 32.341 21.417 1.312 -0.135 -1.147 H21 95K 46 95K H22 H22 H 0 1 N N N 96.069 30.616 19.873 4.291 -0.804 -1.165 H22 95K 47 95K H23 H23 H 0 1 N N N 94.480 30.148 20.570 3.498 0.443 -2.157 H23 95K 48 95K H24 H24 H 0 1 N N N 94.590 28.390 22.528 4.416 -0.534 1.228 H24 95K 49 95K H25 H25 H 0 1 N N N 96.244 27.869 22.997 3.715 0.911 1.995 H25 95K 50 95K H26 H26 H 0 1 N N N 95.212 29.524 24.563 1.444 0.149 1.369 H26 95K 51 95K H27 H27 H 0 1 N N N 96.760 30.074 23.838 2.277 -1.087 2.343 H27 95K 52 95K H28 H28 H 0 1 N N N 97.317 29.035 18.827 4.680 2.911 1.420 H28 95K 53 95K H29 H29 H 0 1 N N N 97.119 25.732 17.100 6.725 4.605 1.517 H29 95K 54 95K H30 H30 H 0 1 N N N 96.893 27.279 16.627 7.835 4.515 0.259 H30 95K 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 95K N22 C20 SING N N 1 95K C20 N21 SING Y N 2 95K C20 N19 DOUB Y N 3 95K N21 C17 SING Y N 4 95K N19 N18 SING Y N 5 95K C17 N18 DOUB Y N 6 95K C17 N14 SING N N 7 95K C15 N14 SING N N 8 95K C15 C16 SING N N 9 95K N14 C13 SING N N 10 95K C3 C4 DOUB Y N 11 95K C3 C2 SING Y N 12 95K C4 C5 SING Y N 13 95K C16 C11 SING N N 14 95K BR7 C2 SING N N 15 95K C2 C1 DOUB Y N 16 95K C13 C12 SING N N 17 95K C5 C8 SING N N 18 95K C5 C6 DOUB Y N 19 95K C8 C9 SING N N 20 95K C11 C12 SING N N 21 95K C11 N10 SING N N 22 95K C1 C6 SING Y N 23 95K C9 N10 SING N N 24 95K N10 C23 SING N N 25 95K C23 C24 SING N N 26 95K C24 C25 SING N N 27 95K C24 C26 SING N N 28 95K C3 H1 SING N N 29 95K C4 H2 SING N N 30 95K C6 H3 SING N N 31 95K C1 H4 SING N N 32 95K C8 H5 SING N N 33 95K C8 H6 SING N N 34 95K C9 H7 SING N N 35 95K C9 H8 SING N N 36 95K C23 H10 SING N N 37 95K C23 H11 SING N N 38 95K C24 H12 SING N N 39 95K C26 H13 SING N N 40 95K C26 H14 SING N N 41 95K C26 H15 SING N N 42 95K C25 H16 SING N N 43 95K C25 H17 SING N N 44 95K C25 H18 SING N N 45 95K C11 H19 SING N N 46 95K C16 H20 SING N N 47 95K C16 H21 SING N N 48 95K C15 H22 SING N N 49 95K C15 H23 SING N N 50 95K C13 H24 SING N N 51 95K C13 H25 SING N N 52 95K C12 H26 SING N N 53 95K C12 H27 SING N N 54 95K N21 H28 SING N N 55 95K N22 H29 SING N N 56 95K N22 H30 SING N N 57 # 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 95K InChI InChI 1.03 "InChI=1S/C19H29BrN6/c1-14(2)13-26(10-7-15-3-5-16(20)6-4-15)17-8-11-25(12-9-17)19-22-18(21)23-24-19/h3-6,14,17H,7-13H2,1-2H3,(H3,21,22,23,24)" 95K InChIKey InChI 1.03 WDVUKPMRFMWTDG-UHFFFAOYSA-N 95K SMILES_CANONICAL CACTVS 3.385 "CC(C)CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]c(N)nn3" 95K SMILES CACTVS 3.385 "CC(C)CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]c(N)nn3" 95K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]c(nn3)N" 95K SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CN(CCc1ccc(cc1)Br)C2CCN(CC2)c3[nH]c(nn3)N" # 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 95K "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 95K "Create component" 2017-04-24 RCSB 95K "Initial release" 2018-03-28 RCSB #