data_91V # _chem_comp.id 91V _chem_comp.name "N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H32 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-27 _chem_comp.pdbx_modified_date 2017-04-28 _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 456.583 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 91V _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 5V7T _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 91V C5 C1 C 0 1 N N N -16.720 9.520 -27.648 1.748 2.280 -1.021 C5 91V 1 91V C6 C2 C 0 1 N N N -18.005 9.890 -28.398 2.829 2.732 -0.036 C6 91V 2 91V C7 C3 C 0 1 N N N -17.739 10.862 -29.569 3.228 1.552 0.854 C7 91V 3 91V C8 C4 C 0 1 N N N -16.229 11.092 -29.796 1.985 1.028 1.580 C8 91V 4 91V C13 C5 C 0 1 Y N N -21.071 9.550 -30.878 4.596 -1.877 -1.204 C13 91V 5 91V C15 C6 C 0 1 Y N N -22.752 7.849 -31.213 4.709 -4.246 -0.878 C15 91V 6 91V C17 C7 C 0 1 Y N N -20.414 7.303 -31.365 4.879 -2.769 0.999 C17 91V 7 91V C20 C8 C 0 1 Y N N -15.646 7.645 -32.952 8.319 0.811 1.351 C20 91V 8 91V C21 C9 C 0 1 Y N N -16.107 7.666 -34.260 8.635 1.426 0.154 C21 91V 9 91V C22 C10 C 0 1 Y N N -17.386 8.133 -34.532 7.698 1.487 -0.860 C22 91V 10 91V C24 C11 C 0 1 N N N -13.862 11.426 -22.916 -4.219 0.613 -0.506 C24 91V 11 91V C26 C12 C 0 1 Y N N -11.883 12.745 -22.094 -6.588 0.020 -0.900 C26 91V 12 91V C28 C13 C 0 1 Y N N -9.640 12.831 -21.174 -8.880 -0.567 -1.290 C28 91V 13 91V C1 C14 C 0 1 N N N -13.906 10.504 -24.135 -2.952 0.880 -1.321 C1 91V 14 91V C2 C15 C 0 1 N N N -15.070 10.912 -25.035 -1.796 1.207 -0.373 C2 91V 15 91V C3 C16 C 0 1 N N N -14.817 10.407 -26.459 -0.528 1.474 -1.188 C3 91V 16 91V N4 N1 N 0 1 N N N -15.967 10.741 -27.314 0.581 1.788 -0.278 N4 91V 17 91V C9 C17 C 0 1 N N N -15.550 11.540 -28.491 0.930 0.625 0.548 C9 91V 18 91V O10 O1 O 0 1 N N N -18.383 10.447 -30.795 3.785 0.512 0.047 O10 91V 19 91V C11 C18 C 0 1 N N N -18.586 9.035 -31.024 4.762 -0.285 0.720 C11 91V 20 91V C12 C19 C 0 1 Y N N -20.055 8.624 -31.097 4.745 -1.682 0.156 C12 91V 21 91V C14 C20 C 0 1 Y N N -22.407 9.163 -30.939 4.575 -3.159 -1.721 C14 91V 22 91V C16 C21 C 0 1 Y N N -21.750 6.916 -31.427 4.864 -4.051 0.482 C16 91V 23 91V C18 C22 C 0 1 Y N N -17.729 8.554 -32.178 6.128 0.321 0.521 C18 91V 24 91V C19 C23 C 0 1 Y N N -16.449 8.087 -31.911 7.067 0.255 1.534 C19 91V 25 91V C23 C24 C 0 1 Y N N -18.190 8.583 -33.492 6.445 0.932 -0.678 C23 91V 26 91V N25 N2 N 0 1 N N N -12.706 12.296 -23.115 -5.326 0.300 -1.413 N25 91V 27 91V C27 C25 C 0 1 Y N N -10.508 12.405 -22.137 -7.644 -0.286 -1.780 C27 91V 28 91V C29 C26 C 0 1 Y N N -10.156 13.635 -20.140 -9.085 -0.549 0.103 C29 91V 29 91V N30 N3 N 0 1 Y N N -9.604 14.203 -19.081 -10.135 -0.774 0.877 N30 91V 30 91V N31 N4 N 0 1 Y N N -10.516 14.851 -18.448 -9.793 -0.626 2.110 N31 91V 31 91V C32 C27 C 0 1 Y N N -11.682 14.726 -19.041 -8.526 -0.302 2.191 C32 91V 32 91V N33 N5 N 0 1 Y N N -11.503 13.962 -20.129 -8.036 -0.242 0.934 N33 91V 33 91V N34 N6 N 0 1 Y N N -12.363 13.500 -21.129 -6.778 0.037 0.398 N34 91V 34 91V H1 H1 H 0 1 N N N -16.979 8.986 -26.722 1.452 3.121 -1.647 H1 91V 35 91V H2 H2 H 0 1 N N N -16.100 8.871 -28.284 2.142 1.481 -1.650 H2 91V 36 91V H3 H3 H 0 1 N N N -18.702 10.367 -27.693 3.701 3.082 -0.588 H3 91V 37 91V H4 H4 H 0 1 N N N -18.459 8.971 -28.797 2.441 3.541 0.583 H4 91V 38 91V H5 H5 H 0 1 N N N -18.165 11.833 -29.276 3.966 1.881 1.586 H5 91V 39 91V H6 H6 H 0 1 N N N -15.768 10.155 -30.141 2.255 0.161 2.183 H6 91V 40 91V H7 H7 H 0 1 N N N -16.092 11.871 -30.561 1.584 1.810 2.225 H7 91V 41 91V H8 H8 H 0 1 N N N -20.821 10.578 -30.659 4.491 -1.027 -1.863 H8 91V 42 91V H9 H9 H 0 1 N N N -23.790 7.555 -31.259 4.693 -5.247 -1.281 H9 91V 43 91V H10 H10 H 0 1 N N N -19.641 6.566 -31.527 4.996 -2.617 2.062 H10 91V 44 91V H11 H11 H 0 1 N N N -14.651 7.281 -32.742 9.053 0.760 2.142 H11 91V 45 91V H12 H12 H 0 1 N N N -15.474 7.320 -35.064 9.614 1.860 0.011 H12 91V 46 91V H13 H13 H 0 1 N N N -17.754 8.146 -35.547 7.944 1.968 -1.795 H13 91V 47 91V H14 H14 H 0 1 N N N -14.784 12.023 -22.854 -4.049 -0.230 0.164 H14 91V 48 91V H15 H15 H 0 1 N N N -13.744 10.837 -21.995 -4.468 1.498 0.079 H15 91V 49 91V H16 H16 H 0 1 N N N -8.595 12.561 -21.204 -9.693 -0.806 -1.959 H16 91V 50 91V H17 H17 H 0 1 N N N -14.044 9.464 -23.804 -2.703 -0.005 -1.906 H17 91V 51 91V H18 H18 H 0 1 N N N -12.962 10.589 -24.694 -3.121 1.723 -1.991 H18 91V 52 91V H19 H19 H 0 1 N N N -15.159 12.008 -25.045 -2.045 2.092 0.212 H19 91V 53 91V H20 H20 H 0 1 N N N -16.002 10.472 -24.650 -1.626 0.364 0.297 H20 91V 54 91V H21 H21 H 0 1 N N N -14.679 9.316 -26.441 -0.279 0.589 -1.773 H21 91V 55 91V H22 H22 H 0 1 N N N -13.911 10.885 -26.861 -0.698 2.317 -1.858 H22 91V 56 91V H24 H24 H 0 1 N N N -14.461 11.443 -28.612 1.327 -0.166 -0.088 H24 91V 57 91V H25 H25 H 0 1 N N N -15.806 12.594 -28.307 0.038 0.265 1.062 H25 91V 58 91V H26 H26 H 0 1 N N N -18.188 8.523 -30.135 4.532 -0.320 1.785 H26 91V 59 91V H27 H27 H 0 1 N N N -23.183 9.895 -30.771 4.454 -3.311 -2.783 H27 91V 60 91V H28 H28 H 0 1 N N N -22.005 5.889 -31.642 4.969 -4.901 1.141 H28 91V 61 91V H29 H29 H 0 1 N N N -16.080 8.068 -30.896 6.822 -0.229 2.467 H29 91V 62 91V H30 H30 H 0 1 N N N -19.180 8.958 -33.704 5.713 0.979 -1.470 H30 91V 63 91V H31 H31 H 0 1 N N N -12.107 11.808 -23.750 -5.179 0.289 -2.372 H31 91V 64 91V H32 H32 H 0 1 N N N -10.139 11.796 -22.949 -7.472 -0.296 -2.846 H32 91V 65 91V H33 H33 H 0 1 N N N -12.615 15.160 -18.712 -7.972 -0.117 3.100 H33 91V 66 # 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 91V C22 C21 DOUB Y N 1 91V C22 C23 SING Y N 2 91V C21 C20 SING Y N 3 91V C23 C18 DOUB Y N 4 91V C20 C19 DOUB Y N 5 91V C18 C19 SING Y N 6 91V C18 C11 SING N N 7 91V C16 C17 DOUB Y N 8 91V C16 C15 SING Y N 9 91V C17 C12 SING Y N 10 91V C15 C14 DOUB Y N 11 91V C12 C11 SING N N 12 91V C12 C13 DOUB Y N 13 91V C11 O10 SING N N 14 91V C14 C13 SING Y N 15 91V O10 C7 SING N N 16 91V C8 C7 SING N N 17 91V C8 C9 SING N N 18 91V C7 C6 SING N N 19 91V C9 N4 SING N N 20 91V C6 C5 SING N N 21 91V C5 N4 SING N N 22 91V N4 C3 SING N N 23 91V C3 C2 SING N N 24 91V C2 C1 SING N N 25 91V C1 C24 SING N N 26 91V N25 C24 SING N N 27 91V N25 C26 SING N N 28 91V C27 C26 SING Y N 29 91V C27 C28 DOUB Y N 30 91V C26 N34 DOUB Y N 31 91V C28 C29 SING Y N 32 91V N34 N33 SING Y N 33 91V C29 N33 SING Y N 34 91V C29 N30 DOUB Y N 35 91V N33 C32 SING Y N 36 91V N30 N31 SING Y N 37 91V C32 N31 DOUB Y N 38 91V C5 H1 SING N N 39 91V C5 H2 SING N N 40 91V C6 H3 SING N N 41 91V C6 H4 SING N N 42 91V C7 H5 SING N N 43 91V C8 H6 SING N N 44 91V C8 H7 SING N N 45 91V C13 H8 SING N N 46 91V C15 H9 SING N N 47 91V C17 H10 SING N N 48 91V C20 H11 SING N N 49 91V C21 H12 SING N N 50 91V C22 H13 SING N N 51 91V C24 H14 SING N N 52 91V C24 H15 SING N N 53 91V C28 H16 SING N N 54 91V C1 H17 SING N N 55 91V C1 H18 SING N N 56 91V C2 H19 SING N N 57 91V C2 H20 SING N N 58 91V C3 H21 SING N N 59 91V C3 H22 SING N N 60 91V C9 H24 SING N N 61 91V C9 H25 SING N N 62 91V C11 H26 SING N N 63 91V C14 H27 SING N N 64 91V C16 H28 SING N N 65 91V C19 H29 SING N N 66 91V C23 H30 SING N N 67 91V N25 H31 SING N N 68 91V C27 H32 SING N N 69 91V C32 H33 SING N N 70 # 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 91V SMILES ACDLabs 12.01 "C3N(CCCCNc1nn2c(cc1)nnc2)CCC(C3)OC(c4ccccc4)c5ccccc5" 91V InChI InChI 1.03 "InChI=1S/C27H32N6O/c1-3-9-22(10-4-1)27(23-11-5-2-6-12-23)34-24-15-19-32(20-16-24)18-8-7-17-28-25-13-14-26-30-29-21-33(26)31-25/h1-6,9-14,21,24,27H,7-8,15-20H2,(H,28,31)" 91V InChIKey InChI 1.03 VPJWDMCKSJWQSU-UHFFFAOYSA-N 91V SMILES_CANONICAL CACTVS 3.385 "C(CCN1CCC(CC1)OC(c2ccccc2)c3ccccc3)CNc4ccc5nncn5n4" 91V SMILES CACTVS 3.385 "C(CCN1CCC(CC1)OC(c2ccccc2)c3ccccc3)CNc4ccc5nncn5n4" 91V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4" 91V SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C(c2ccccc2)OC3CCN(CC3)CCCCNc4ccc5nncn5n4" # 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 91V "SYSTEMATIC NAME" ACDLabs 12.01 "N-{4-[4-(diphenylmethoxy)piperidin-1-yl]butyl}[1,2,4]triazolo[4,3-b]pyridazin-6-amine" 91V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[4-[4-(diphenylmethyl)oxypiperidin-1-yl]butyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-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 91V "Create component" 2017-03-27 RCSB 91V "Initial release" 2017-05-03 RCSB #