data_8HM # _chem_comp.id 8HM _chem_comp.name "6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H27 N5 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-07 _chem_comp.pdbx_modified_date 2017-04-21 _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 465.568 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8HM _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 5UOY _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 8HM N1 N1 N 0 1 N N N -19.470 -20.773 -24.794 2.186 0.790 1.194 N1 8HM 1 8HM C4 C1 C 0 1 Y N N -19.919 -19.333 -22.425 1.014 2.768 -0.303 C4 8HM 2 8HM C6 C2 C 0 1 N N N -20.194 -19.606 -24.863 2.807 1.959 0.982 C6 8HM 3 8HM C8 C3 C 0 1 Y N N -20.970 -17.555 -22.212 1.710 4.745 -0.841 C8 8HM 4 8HM C13 C4 C 0 1 N N N -17.244 -23.203 -20.712 -2.668 -0.825 -0.560 C13 8HM 5 8HM C15 C5 C 0 1 N N N -17.958 -21.784 -18.929 -2.977 1.044 -2.070 C15 8HM 6 8HM C20 C6 C 0 1 Y N N -16.947 -22.323 -26.635 5.001 -0.792 0.835 C20 8HM 7 8HM C21 C7 C 0 1 Y N N -15.702 -22.135 -27.191 5.765 -1.599 0.014 C21 8HM 8 8HM C22 C8 C 0 1 Y N N -15.404 -20.909 -27.743 5.208 -2.737 -0.551 C22 8HM 9 8HM C24 C9 C 0 1 Y N N -17.573 -20.099 -27.193 3.125 -2.252 0.532 C24 8HM 10 8HM C26 C10 C 0 1 N N N -13.403 -21.798 -27.871 7.312 -3.135 -1.584 C26 8HM 11 8HM C28 C11 C 0 1 N N N -14.797 -23.712 -19.002 -5.591 -1.035 -0.341 C28 8HM 12 8HM C23 C12 C 0 1 Y N N -16.329 -19.891 -27.742 3.885 -3.062 -0.290 C23 8HM 13 8HM C3 C13 C 0 1 Y N N -19.193 -20.503 -22.358 0.298 1.491 -0.091 C3 8HM 14 8HM C12 C14 C 0 1 Y N N -18.595 -21.152 -21.248 -1.009 1.071 -0.570 C12 8HM 15 8HM C19 C15 C 0 1 Y N N -17.889 -21.315 -26.631 3.682 -1.118 1.094 C19 8HM 16 8HM C11 C16 C 0 1 Y N N -17.963 -22.308 -21.648 -1.355 -0.163 -0.187 C11 8HM 17 8HM C2 C17 C 0 1 Y N N -19.013 -21.160 -23.560 0.927 0.529 0.668 C2 8HM 18 8HM C16 C18 C 0 1 N N N -18.588 -20.737 -19.832 -1.914 1.943 -1.431 C16 8HM 19 8HM C29 C19 C 0 1 N N N -13.999 -24.321 -17.874 -6.834 -1.764 -0.862 C29 8HM 20 8HM C33 C20 C 0 1 N N N -14.003 -22.542 -19.528 -6.026 0.046 0.653 C33 8HM 21 8HM C30 C21 C 0 1 N N N -12.678 -24.798 -18.425 -7.609 -2.344 0.324 C30 8HM 22 8HM C32 C22 C 0 1 N N N -12.665 -23.032 -20.035 -6.833 -0.604 1.780 C32 8HM 23 8HM C18 C23 C 0 1 N N N -19.240 -21.535 -26.020 2.853 -0.240 1.995 C18 8HM 24 8HM C27 C24 C 0 1 N N N -16.193 -23.317 -18.562 -4.852 -0.385 -1.512 C27 8HM 25 8HM N7 N2 N 0 1 Y N N -20.269 -18.484 -21.485 0.711 3.871 -0.956 N7 8HM 26 8HM N9 N3 N 0 1 Y N N -21.060 -17.794 -23.527 2.667 4.224 -0.117 N9 8HM 27 8HM N5 N4 N 0 1 Y N N -20.378 -18.939 -23.653 2.249 2.937 0.253 N5 8HM 28 8HM N14 N5 N 0 1 N N N -16.809 -22.430 -19.549 -3.599 0.212 -1.030 N14 8HM 29 8HM O17 O1 O 0 1 N N N -20.673 -19.126 -25.877 3.909 2.139 1.465 O17 8HM 30 8HM O31 O2 O 0 1 N N N -11.943 -23.744 -19.036 -7.956 -1.291 1.225 O31 8HM 31 8HM O25 O3 O 0 1 N N N -14.169 -20.684 -28.298 5.957 -3.532 -1.360 O25 8HM 32 8HM S10 S1 S 0 1 Y N N -18.099 -22.595 -23.341 -0.095 -0.895 0.789 S10 8HM 33 8HM H1 H1 H 0 1 N N N -21.420 -16.687 -21.753 1.728 5.732 -1.280 H1 8HM 34 8HM H2 H2 H 0 1 N N N -17.915 -24.012 -20.387 -2.499 -1.552 -1.355 H2 8HM 35 8HM H3 H3 H 0 1 N N N -16.367 -23.635 -21.216 -3.089 -1.327 0.311 H3 8HM 36 8HM H4 H4 H 0 1 N N N -17.631 -21.298 -17.998 -3.738 1.662 -2.545 H4 8HM 37 8HM H5 H5 H 0 1 N N N -18.712 -22.551 -18.697 -2.509 0.403 -2.818 H5 8HM 38 8HM H6 H6 H 0 1 N N N -17.191 -23.278 -26.193 5.435 0.092 1.278 H6 8HM 39 8HM H7 H7 H 0 1 N N N -14.974 -22.933 -27.194 6.794 -1.343 -0.189 H7 8HM 40 8HM H8 H8 H 0 1 N N N -18.305 -19.305 -27.203 2.095 -2.504 0.735 H8 8HM 41 8HM H9 H9 H 0 1 N N N -12.380 -21.714 -28.268 7.795 -3.854 -2.245 H9 8HM 42 8HM H10 H10 H 0 1 N N N -13.369 -21.820 -26.772 7.330 -2.148 -2.046 H10 8HM 43 8HM H11 H11 H 0 1 N N N -13.865 -22.725 -28.242 7.843 -3.101 -0.633 H11 8HM 44 8HM H12 H12 H 0 1 N N N -14.887 -24.459 -19.805 -4.932 -1.746 0.156 H12 8HM 45 8HM H13 H13 H 0 1 N N N -16.079 -18.932 -28.171 3.449 -3.947 -0.729 H13 8HM 46 8HM H14 H14 H 0 1 N N N -18.018 -19.801 -19.740 -1.326 2.427 -2.209 H14 8HM 47 8HM H15 H15 H 0 1 N N N -19.625 -20.568 -19.508 -2.396 2.698 -0.810 H15 8HM 48 8HM H16 H16 H 0 1 N N N -13.824 -23.566 -17.093 -7.468 -1.062 -1.403 H16 8HM 49 8HM H17 H17 H 0 1 N N N -14.551 -25.171 -17.446 -6.530 -2.571 -1.529 H17 8HM 50 8HM H18 H18 H 0 1 N N N -13.845 -21.813 -18.720 -5.145 0.533 1.070 H18 8HM 51 8HM H19 H19 H 0 1 N N N -14.555 -22.064 -20.351 -6.643 0.785 0.142 H19 8HM 52 8HM H20 H20 H 0 1 N N N -12.868 -25.580 -19.175 -8.517 -2.828 -0.037 H20 8HM 53 8HM H21 H21 H 0 1 N N N -12.080 -25.217 -17.602 -6.989 -3.076 0.841 H21 8HM 54 8HM H22 H22 H 0 1 N N N -12.833 -23.698 -20.894 -6.202 -1.313 2.317 H22 8HM 55 8HM H23 H23 H 0 1 N N N -12.068 -22.165 -20.355 -7.181 0.166 2.469 H23 8HM 56 8HM H24 H24 H 0 1 N N N -20.004 -21.244 -26.756 3.499 0.236 2.733 H24 8HM 57 8HM H25 H25 H 0 1 N N N -19.344 -22.605 -25.787 2.104 -0.846 2.504 H25 8HM 58 8HM H26 H26 H 0 1 N N N -16.134 -22.797 -17.595 -4.628 -1.141 -2.265 H26 8HM 59 8HM H27 H27 H 0 1 N N N -16.809 -24.222 -18.455 -5.478 0.391 -1.952 H27 8HM 60 # 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 8HM O25 C26 SING N N 1 8HM O25 C22 SING N N 2 8HM C22 C23 DOUB Y N 3 8HM C22 C21 SING Y N 4 8HM C23 C24 SING Y N 5 8HM C24 C19 DOUB Y N 6 8HM C21 C20 DOUB Y N 7 8HM C20 C19 SING Y N 8 8HM C19 C18 SING N N 9 8HM C18 N1 SING N N 10 8HM O17 C6 DOUB N N 11 8HM C6 N1 SING N N 12 8HM C6 N5 SING N N 13 8HM N1 C2 SING N N 14 8HM N5 N9 SING Y N 15 8HM N5 C4 SING Y N 16 8HM C2 S10 SING Y N 17 8HM C2 C3 DOUB Y N 18 8HM N9 C8 DOUB Y N 19 8HM S10 C11 SING Y N 20 8HM C4 C3 SING N N 21 8HM C4 N7 DOUB Y N 22 8HM C3 C12 SING Y N 23 8HM C8 N7 SING Y N 24 8HM C11 C12 DOUB Y N 25 8HM C11 C13 SING N N 26 8HM C12 C16 SING N N 27 8HM C13 N14 SING N N 28 8HM C32 C33 SING N N 29 8HM C32 O31 SING N N 30 8HM C16 C15 SING N N 31 8HM N14 C15 SING N N 32 8HM N14 C27 SING N N 33 8HM C33 C28 SING N N 34 8HM O31 C30 SING N N 35 8HM C28 C27 SING N N 36 8HM C28 C29 SING N N 37 8HM C30 C29 SING N N 38 8HM C8 H1 SING N N 39 8HM C13 H2 SING N N 40 8HM C13 H3 SING N N 41 8HM C15 H4 SING N N 42 8HM C15 H5 SING N N 43 8HM C20 H6 SING N N 44 8HM C21 H7 SING N N 45 8HM C24 H8 SING N N 46 8HM C26 H9 SING N N 47 8HM C26 H10 SING N N 48 8HM C26 H11 SING N N 49 8HM C28 H12 SING N N 50 8HM C23 H13 SING N N 51 8HM C16 H14 SING N N 52 8HM C16 H15 SING N N 53 8HM C29 H16 SING N N 54 8HM C29 H17 SING N N 55 8HM C33 H18 SING N N 56 8HM C33 H19 SING N N 57 8HM C30 H20 SING N N 58 8HM C30 H21 SING N N 59 8HM C32 H22 SING N N 60 8HM C32 H23 SING N N 61 8HM C18 H24 SING N N 62 8HM C18 H25 SING N N 63 8HM C27 H26 SING N N 64 8HM C27 H27 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 8HM SMILES ACDLabs 12.01 "N2(c4c(c1ncnn1C2=O)c3CCN(Cc3s4)CC5CCOCC5)Cc6ccc(cc6)OC" 8HM InChI InChI 1.03 "InChI=1S/C24H27N5O3S/c1-31-18-4-2-16(3-5-18)13-28-23-21(22-25-15-26-29(22)24(28)30)19-6-9-27(14-20(19)33-23)12-17-7-10-32-11-8-17/h2-5,15,17H,6-14H2,1H3" 8HM InChIKey InChI 1.03 BQOIGGMSKKKZRK-UHFFFAOYSA-N 8HM SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(CC6CCOCC6)Cc5sc24)cc1" 8HM SMILES CACTVS 3.385 "COc1ccc(CN2C(=O)n3ncnc3c4c5CCN(CC6CCOCC6)Cc5sc24)cc1" 8HM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)CC5CCOCC5)-c6ncnn6C2=O" 8HM SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1)CN2c3c(c4c(s3)CN(CC4)CC5CCOCC5)-c6ncnn6C2=O" # 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 8HM "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(4-methoxyphenyl)methyl]-9-[(oxan-4-yl)methyl]-8,9,10,11-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)-one" 8HM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "8-[(4-methoxyphenyl)methyl]-13-(oxan-4-ylmethyl)-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1(9),2,4,11(16)-tetraen-7-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8HM "Create component" 2017-02-07 RCSB 8HM "Initial release" 2017-04-26 RCSB #