data_95Q # _chem_comp.id 95Q _chem_comp.name "1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H27 Cl 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 410.943 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 95Q _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 5NRF _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 95Q CL7 CL1 CL 0 0 N N N 90.042 38.390 22.141 -7.136 -2.447 1.159 CL7 95Q 1 95Q C2 C1 C 0 1 Y N N 90.949 36.878 22.397 -5.801 -1.699 0.341 C2 95Q 2 95Q C1 C2 C 0 1 Y N N 90.520 35.974 23.357 -5.563 -0.345 0.498 C1 95Q 3 95Q C6 C3 C 0 1 Y N N 91.229 34.795 23.551 -4.499 0.250 -0.154 C6 95Q 4 95Q C5 C4 C 0 1 Y N N 92.367 34.513 22.800 -3.674 -0.507 -0.964 C5 95Q 5 95Q C4 C5 C 0 1 Y N N 92.787 35.420 21.832 -3.912 -1.860 -1.122 C4 95Q 6 95Q C3 C6 C 0 1 Y N N 92.081 36.603 21.636 -4.971 -2.457 -0.465 C3 95Q 7 95Q C8 C7 C 0 1 N N N 93.118 33.218 23.035 -2.515 0.143 -1.675 C8 95Q 8 95Q C9 C8 C 0 1 N N N 94.552 33.482 23.504 -1.271 0.081 -0.786 C9 95Q 9 95Q N10 N1 N 0 1 N N N 95.221 32.260 24.014 -0.142 0.714 -1.479 N10 95Q 10 95Q C23 C9 C 0 1 N N N 94.543 31.703 25.207 -0.373 2.154 -1.657 C23 95Q 11 95Q C24 C10 C 0 1 Y N N 94.259 32.745 26.263 -0.528 2.808 -0.308 C24 95Q 12 95Q C25 C11 C 0 1 Y N N 95.249 33.060 27.182 -1.786 2.962 0.244 C25 95Q 13 95Q C26 C12 C 0 1 Y N N 94.987 34.016 28.162 -1.929 3.562 1.482 C26 95Q 14 95Q C27 C13 C 0 1 Y N N 93.679 34.427 28.381 -0.813 4.008 2.166 C27 95Q 15 95Q C28 C14 C 0 1 Y N N 92.650 33.859 27.637 0.444 3.853 1.614 C28 95Q 16 95Q C29 C15 C 0 1 Y N N 92.943 32.914 26.669 0.587 3.249 0.379 C29 95Q 17 95Q C11 C16 C 0 1 N N N 95.197 31.194 22.994 1.119 0.467 -0.766 C11 95Q 18 95Q C12 C17 C 0 1 N N N 95.916 31.600 21.711 1.334 -1.041 -0.614 C12 95Q 19 95Q C13 C18 C 0 1 N N N 95.788 30.455 20.710 2.677 -1.293 0.075 C13 95Q 20 95Q N14 N2 N 0 1 N N N 96.417 29.246 21.281 3.758 -0.704 -0.726 N14 95Q 21 95Q C15 C19 C 0 1 N N N 95.745 28.796 22.516 3.598 0.751 -0.845 C15 95Q 22 95Q C16 C20 C 0 1 N N N 95.840 29.921 23.544 2.283 1.064 -1.562 C16 95Q 23 95Q C17 C21 C 0 1 Y N N 96.511 28.186 20.303 4.996 -1.025 -0.200 C17 95Q 24 95Q N18 N3 N 0 1 Y N N 95.994 26.957 20.503 6.192 -0.642 -0.695 N18 95Q 25 95Q N19 N4 N 0 1 Y N N 96.343 26.259 19.341 7.167 -1.193 0.151 N19 95Q 26 95Q C20 C22 C 0 1 Y N N 97.041 27.144 18.601 6.532 -1.859 1.085 C20 95Q 27 95Q N21 N5 N 0 1 Y N N 97.174 28.371 19.144 5.215 -1.752 0.875 N21 95Q 28 95Q N22 N6 N 0 1 N N N 97.564 26.801 17.388 7.132 -2.558 2.133 N22 95Q 29 95Q H1 H1 H 0 1 N N N 89.642 36.185 23.949 -6.208 0.247 1.131 H1 95Q 30 95Q H2 H2 H 0 1 N N N 90.893 34.088 24.295 -4.313 1.307 -0.031 H2 95Q 31 95Q H3 H3 H 0 1 N N N 93.660 35.206 21.233 -3.267 -2.450 -1.756 H3 95Q 32 95Q H4 H4 H 0 1 N N N 92.413 37.310 20.890 -5.156 -3.514 -0.589 H4 95Q 33 95Q H5 H5 H 0 1 N N N 92.592 32.633 23.804 -2.320 -0.385 -2.609 H5 95Q 34 95Q H6 H6 H 0 1 N N N 93.148 32.646 22.096 -2.757 1.184 -1.889 H6 95Q 35 95Q H7 H7 H 0 1 N N N 95.133 33.874 22.656 -1.466 0.608 0.148 H7 95Q 36 95Q H8 H8 H 0 1 N N N 94.527 34.231 24.309 -1.029 -0.960 -0.572 H8 95Q 37 95Q H10 H10 H 0 1 N N N 93.589 31.255 24.891 0.475 2.596 -2.180 H10 95Q 38 95Q H11 H11 H 0 1 N N N 95.186 30.926 25.645 -1.280 2.306 -2.241 H11 95Q 39 95Q H12 H12 H 0 1 N N N 96.211 32.571 27.139 -2.657 2.614 -0.290 H12 95Q 40 95Q H13 H13 H 0 1 N N N 95.794 34.433 28.746 -2.911 3.683 1.913 H13 95Q 41 95Q H14 H14 H 0 1 N N N 93.462 35.181 29.123 -0.925 4.477 3.133 H14 95Q 42 95Q H15 H15 H 0 1 N N N 91.626 34.154 27.814 1.316 4.201 2.149 H15 95Q 43 95Q H16 H16 H 0 1 N N N 92.156 32.315 26.235 1.570 3.124 -0.051 H16 95Q 44 95Q H17 H17 H 0 1 N N N 94.150 30.967 22.743 1.076 0.931 0.220 H17 95Q 45 95Q H18 H18 H 0 1 N N N 96.978 31.791 21.924 0.531 -1.465 -0.012 H18 95Q 46 95Q H19 H19 H 0 1 N N N 95.455 32.509 21.298 1.336 -1.509 -1.599 H19 95Q 47 95Q H20 H20 H 0 1 N N N 96.294 30.726 19.772 2.668 -0.836 1.065 H20 95Q 48 95Q H21 H21 H 0 1 N N N 94.725 30.258 20.509 2.840 -2.366 0.172 H21 95Q 49 95Q H22 H22 H 0 1 N N N 94.689 28.571 22.305 3.585 1.198 0.149 H22 95Q 50 95Q H23 H23 H 0 1 N N N 96.241 27.894 22.903 4.430 1.162 -1.417 H23 95Q 51 95Q H24 H24 H 0 1 N N N 95.318 29.618 24.463 2.300 0.629 -2.562 H24 95Q 52 95Q H25 H25 H 0 1 N N N 96.898 30.117 23.771 2.157 2.144 -1.637 H25 95Q 53 95Q H26 H26 H 0 1 N N N 95.482 26.623 21.294 6.346 -0.095 -1.481 H26 95Q 54 95Q H27 H27 H 0 1 N N N 98.040 27.588 16.995 6.582 -3.019 2.786 H27 95Q 55 95Q H28 H28 H 0 1 N N N 98.209 26.045 17.505 8.099 -2.583 2.209 H28 95Q 56 # 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 95Q N22 C20 SING N N 1 95Q C20 N21 SING Y N 2 95Q C20 N19 DOUB Y N 3 95Q N21 C17 DOUB Y N 4 95Q N19 N18 SING Y N 5 95Q C17 N18 SING Y N 6 95Q C17 N14 SING N N 7 95Q C13 N14 SING N N 8 95Q C13 C12 SING N N 9 95Q N14 C15 SING N N 10 95Q C3 C4 DOUB Y N 11 95Q C3 C2 SING Y N 12 95Q C12 C11 SING N N 13 95Q C4 C5 SING Y N 14 95Q CL7 C2 SING N N 15 95Q C2 C1 DOUB Y N 16 95Q C15 C16 SING N N 17 95Q C5 C8 SING N N 18 95Q C5 C6 DOUB Y N 19 95Q C11 C16 SING N N 20 95Q C11 N10 SING N N 21 95Q C8 C9 SING N N 22 95Q C1 C6 SING Y N 23 95Q C9 N10 SING N N 24 95Q N10 C23 SING N N 25 95Q C23 C24 SING N N 26 95Q C24 C29 DOUB Y N 27 95Q C24 C25 SING Y N 28 95Q C29 C28 SING Y N 29 95Q C25 C26 DOUB Y N 30 95Q C28 C27 DOUB Y N 31 95Q C26 C27 SING Y N 32 95Q C1 H1 SING N N 33 95Q C6 H2 SING N N 34 95Q C4 H3 SING N N 35 95Q C3 H4 SING N N 36 95Q C8 H5 SING N N 37 95Q C8 H6 SING N N 38 95Q C9 H7 SING N N 39 95Q C9 H8 SING N N 40 95Q C23 H10 SING N N 41 95Q C23 H11 SING N N 42 95Q C25 H12 SING N N 43 95Q C26 H13 SING N N 44 95Q C27 H14 SING N N 45 95Q C28 H15 SING N N 46 95Q C29 H16 SING N N 47 95Q C11 H17 SING N N 48 95Q C12 H18 SING N N 49 95Q C12 H19 SING N N 50 95Q C13 H20 SING N N 51 95Q C13 H21 SING N N 52 95Q C15 H22 SING N N 53 95Q C15 H23 SING N N 54 95Q C16 H24 SING N N 55 95Q C16 H25 SING N N 56 95Q N18 H26 SING N N 57 95Q N22 H27 SING N N 58 95Q N22 H28 SING N N 59 # 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 95Q InChI InChI 1.03 "InChI=1S/C22H27ClN6/c23-19-8-6-17(7-9-19)10-13-29(16-18-4-2-1-3-5-18)20-11-14-28(15-12-20)22-25-21(24)26-27-22/h1-9,20H,10-16H2,(H3,24,25,26,27)" 95Q InChIKey InChI 1.03 RMLGDXMULTYVKN-UHFFFAOYSA-N 95Q SMILES_CANONICAL CACTVS 3.385 "Nc1n[nH]c(n1)N2CCC(CC2)N(CCc3ccc(Cl)cc3)Cc4ccccc4" 95Q SMILES CACTVS 3.385 "Nc1n[nH]c(n1)N2CCC(CC2)N(CCc3ccc(Cl)cc3)Cc4ccccc4" 95Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN(CCc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)N" 95Q SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CN(CCc2ccc(cc2)Cl)C3CCN(CC3)c4[nH]nc(n4)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 95Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)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 95Q "Create component" 2017-04-24 RCSB 95Q "Initial release" 2018-03-28 RCSB #