data_M61 # _chem_comp.id M61 _chem_comp.name ;N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H32 N6 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-03-23 _chem_comp.pdbx_modified_date 2013-01-03 _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 564.656 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M61 _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 3R7O _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 M61 C C C 0 1 Y N N -4.443 -8.361 -16.555 -3.282 -0.709 0.006 C M61 1 M61 N N N 0 1 Y N N -6.776 -8.924 -16.665 -2.344 -2.043 1.718 N M61 2 M61 O O O 0 1 N N N -5.140 -6.467 -13.105 0.632 -1.420 -1.737 O M61 3 M61 S S S 0 1 N N N -6.277 -2.031 -10.975 5.308 2.607 0.481 S M61 4 M61 C1 C1 C 0 1 Y N N -5.509 -9.064 -17.073 -3.386 -1.451 1.189 C1 M61 5 M61 C2 C2 C 0 1 Y N N -7.007 -8.038 -15.686 -1.131 -1.990 1.154 C2 M61 6 M61 C3 C3 C 0 1 Y N N -5.985 -7.352 -15.046 -0.944 -1.222 -0.017 C3 M61 7 M61 C4 C4 C 0 1 Y N N -4.686 -7.521 -15.487 -2.039 -0.586 -0.609 C4 M61 8 M61 C5 C5 C 0 1 N N N -8.425 -7.968 -15.395 -0.040 -2.747 1.739 C5 M61 9 M61 C6 C6 C 0 1 N N N -9.093 -7.110 -14.622 1.223 -2.371 1.872 C6 M61 10 M61 C7 C7 C 0 1 Y N N -8.603 -5.996 -13.836 1.812 -1.106 1.468 C7 M61 11 M61 C8 C8 C 0 1 Y N N -7.292 -5.702 -13.496 1.458 -0.491 0.249 C8 M61 12 M61 C9 C9 C 0 1 N N N -6.114 -6.508 -13.851 0.400 -1.072 -0.593 C9 M61 13 M61 C10 C10 C 0 1 Y N N -9.601 -5.137 -13.429 2.760 -0.483 2.298 C10 M61 14 M61 C11 C11 C 0 1 Y N N -9.314 -4.030 -12.671 3.353 0.680 1.910 C11 M61 15 M61 C12 C12 C 0 1 Y N N -8.017 -3.773 -12.289 3.035 1.271 0.686 C12 M61 16 M61 C13 C13 C 0 1 Y N N -7.005 -4.603 -12.710 2.093 0.689 -0.145 C13 M61 17 M61 C14 C14 C 0 1 Y N N -3.113 -8.512 -17.085 -4.482 -0.068 -0.587 C14 M61 18 M61 C15 C15 C 0 1 N N N -6.597 -0.599 -13.270 6.360 1.866 -1.898 C15 M61 19 M61 N16 N16 N 0 1 N N N -5.654 -1.344 -12.415 6.022 1.498 -0.521 N16 M61 20 M61 C17 C17 C 0 1 N N N -4.665 -2.118 -13.193 6.316 0.150 -0.030 C17 M61 21 M61 O18 O18 O 0 1 N N N -6.632 -0.944 -10.082 5.605 2.198 1.809 O18 M61 22 M61 O19 O19 O 0 1 N N N -5.380 -3.073 -10.517 5.648 3.888 -0.032 O19 M61 23 M61 N20 N20 N 0 1 N N N -7.816 -2.625 -11.454 3.670 2.450 0.298 N20 M61 24 M61 C21 C21 C 0 1 N N R -3.345 -1.378 -13.132 5.170 -0.791 -0.407 C21 M61 25 M61 C22 C22 C 0 1 N N N -2.984 -0.832 -14.500 5.416 -2.170 0.212 C22 M61 26 M61 O23 O23 O 0 1 N N N -1.754 -0.122 -14.400 4.400 -3.073 -0.235 O23 M61 27 M61 C24 C24 C 0 1 N N N -0.730 -1.025 -13.992 4.336 -3.202 -1.659 C24 M61 28 M61 C25 C25 C 0 1 N N N -1.088 -1.588 -12.629 4.090 -1.823 -2.278 C25 M61 29 M61 O26 O26 O 0 1 N N N -2.325 -2.286 -12.723 5.105 -0.920 -1.830 O26 M61 30 M61 C27 C27 C 0 1 Y N N -2.797 -9.217 -18.224 -5.752 -0.117 -0.090 C27 M61 31 M61 N28 N28 N 0 1 Y N N -1.453 -9.034 -18.385 -6.543 0.590 -0.921 N28 M61 32 M61 N29 N29 N 0 1 Y N N -0.881 -8.255 -17.449 -5.750 1.091 -1.960 N29 M61 33 M61 C30 C30 C 0 1 Y N N -1.895 -7.938 -16.644 -4.516 0.707 -1.763 C30 M61 34 M61 C31 C31 C 0 1 N N N -0.650 -9.571 -19.471 -7.985 0.799 -0.765 C31 M61 35 M61 C32 C32 C 0 1 N N N 0.390 -10.539 -18.927 -8.232 1.991 0.163 C32 M61 36 M61 C33 C33 C 0 1 N N N 1.417 -10.941 -19.969 -9.738 2.167 0.371 C33 M61 37 M61 N34 N34 N 0 1 N N N 2.004 -9.707 -20.548 -10.297 0.942 0.959 N34 M61 38 M61 C35 C35 C 0 1 N N N 0.978 -8.897 -21.260 -10.114 -0.208 0.064 C35 M61 39 M61 C36 C36 C 0 1 N N N -0.014 -8.415 -20.222 -8.620 -0.454 -0.153 C36 M61 40 M61 H1 H1 H 0 1 N N N -5.309 -9.775 -17.861 -4.346 -1.536 1.676 H1 M61 41 M61 H4 H4 H 0 1 N N N -3.872 -7.003 -15.002 -1.924 -0.015 -1.518 H4 M61 42 M61 H5 H5 H 0 1 N N N -9.031 -8.722 -15.875 -0.286 -3.731 2.109 H5 M61 43 M61 H6 H6 H 0 1 N N N -10.160 -7.270 -14.575 1.889 -3.084 2.334 H6 M61 44 M61 H10 H10 H 0 1 N N N -10.624 -5.338 -13.711 3.019 -0.928 3.247 H10 M61 45 M61 H11 H11 H 0 1 N N N -10.107 -3.360 -12.374 4.077 1.152 2.558 H11 M61 46 M61 H13 H13 H 0 1 N N N -5.984 -4.395 -12.426 1.849 1.146 -1.092 H13 M61 47 M61 H15 H15 H 0 1 N N N -6.067 -0.215 -14.154 7.370 2.273 -1.929 H15 M61 48 M61 H15A H15A H 0 0 N N N -7.408 -1.269 -13.591 6.304 0.983 -2.534 H15A M61 49 M61 H15B H15B H 0 0 N N N -7.020 0.243 -12.702 5.655 2.617 -2.257 H15B M61 50 M61 H17 H17 H 0 1 N N N -4.551 -3.122 -12.759 7.242 -0.207 -0.481 H17 M61 51 M61 H17A H17A H 0 0 N N N -4.997 -2.205 -14.238 6.425 0.174 1.054 H17A M61 52 M61 HN20 HN20 H 0 0 N N N -8.305 -2.821 -10.604 3.152 3.178 -0.080 HN20 M61 53 M61 H21 H21 H 0 1 N N N -3.428 -0.544 -12.419 4.229 -0.387 -0.034 H21 M61 54 M61 H22 H22 H 0 1 N N N -2.875 -1.663 -15.213 6.393 -2.539 -0.097 H22 M61 55 M61 H22A H22A H 0 0 N N N -3.776 -0.152 -14.848 5.381 -2.093 1.299 H22A M61 56 M61 H24 H24 H 0 1 N N N -0.648 -1.845 -14.721 5.277 -3.606 -2.031 H24 M61 57 M61 H24A H24A H 0 0 N N N 0.230 -0.492 -13.931 3.519 -3.873 -1.927 H24A M61 58 M61 H25 H25 H 0 1 N N N -0.299 -2.279 -12.297 4.124 -1.900 -3.365 H25 M61 59 M61 H25A H25A H 0 0 N N N -1.183 -0.766 -11.904 3.112 -1.454 -1.969 H25A M61 60 M61 H27 H27 H 0 1 N N N -3.464 -9.789 -18.852 -6.066 -0.629 0.808 H27 M61 61 M61 H30 H30 H 0 1 N N N -1.800 -7.320 -15.764 -3.671 0.940 -2.394 H30 M61 62 M61 H31 H31 H 0 1 N N N -1.302 -10.119 -20.167 -8.432 0.996 -1.739 H31 M61 63 M61 H32 H32 H 0 1 N N N 0.911 -10.059 -18.086 -7.750 1.811 1.124 H32 M61 64 M61 H32A H32A H 0 0 N N N -0.124 -11.444 -18.572 -7.819 2.894 -0.287 H32A M61 65 M61 H33 H33 H 0 1 N N N 2.208 -11.543 -19.498 -9.916 3.006 1.043 H33 M61 66 M61 H33A H33A H 0 0 N N N 0.931 -11.529 -20.762 -10.217 2.361 -0.588 H33A M61 67 M61 HN34 HN34 H 0 0 N N N 2.398 -9.158 -19.811 -9.897 0.761 1.867 HN34 M61 68 M61 H35 H35 H 0 1 N N N 1.454 -8.037 -21.754 -10.566 -1.092 0.513 H35 M61 69 M61 H35A H35A H 0 0 N N N 0.466 -9.515 -22.012 -10.592 -0.002 -0.894 H35A M61 70 M61 H36 H36 H 0 1 N N N -0.805 -7.839 -20.725 -8.484 -1.297 -0.830 H36 M61 71 M61 H36A H36A H 0 0 N N N 0.509 -7.768 -19.503 -8.144 -0.673 0.803 H36A M61 72 # 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 M61 C C1 DOUB Y N 1 M61 C C4 SING Y N 2 M61 C C14 SING N N 3 M61 N C1 SING Y N 4 M61 N C2 DOUB Y N 5 M61 O C9 DOUB N N 6 M61 S N16 SING N N 7 M61 S O18 DOUB N N 8 M61 S O19 DOUB N N 9 M61 S N20 SING N N 10 M61 C2 C3 SING Y N 11 M61 C2 C5 SING N N 12 M61 C3 C4 DOUB Y N 13 M61 C3 C9 SING N N 14 M61 C5 C6 DOUB N N 15 M61 C6 C7 SING N N 16 M61 C7 C8 DOUB Y N 17 M61 C7 C10 SING Y N 18 M61 C8 C9 SING N N 19 M61 C8 C13 SING Y N 20 M61 C10 C11 DOUB Y N 21 M61 C11 C12 SING Y N 22 M61 C12 C13 DOUB Y N 23 M61 C12 N20 SING N N 24 M61 C14 C27 DOUB Y N 25 M61 C14 C30 SING Y N 26 M61 C15 N16 SING N N 27 M61 N16 C17 SING N N 28 M61 C17 C21 SING N N 29 M61 C21 C22 SING N N 30 M61 C21 O26 SING N N 31 M61 C22 O23 SING N N 32 M61 O23 C24 SING N N 33 M61 C24 C25 SING N N 34 M61 C25 O26 SING N N 35 M61 C27 N28 SING Y N 36 M61 N28 N29 SING Y N 37 M61 N28 C31 SING N N 38 M61 N29 C30 DOUB Y N 39 M61 C31 C32 SING N N 40 M61 C31 C36 SING N N 41 M61 C32 C33 SING N N 42 M61 C33 N34 SING N N 43 M61 N34 C35 SING N N 44 M61 C35 C36 SING N N 45 M61 C1 H1 SING N N 46 M61 C4 H4 SING N N 47 M61 C5 H5 SING N N 48 M61 C6 H6 SING N N 49 M61 C10 H10 SING N N 50 M61 C11 H11 SING N N 51 M61 C13 H13 SING N N 52 M61 C15 H15 SING N N 53 M61 C15 H15A SING N N 54 M61 C15 H15B SING N N 55 M61 C17 H17 SING N N 56 M61 C17 H17A SING N N 57 M61 N20 HN20 SING N N 58 M61 C21 H21 SING N N 59 M61 C22 H22 SING N N 60 M61 C22 H22A SING N N 61 M61 C24 H24 SING N N 62 M61 C24 H24A SING N N 63 M61 C25 H25 SING N N 64 M61 C25 H25A SING N N 65 M61 C27 H27 SING N N 66 M61 C30 H30 SING N N 67 M61 C31 H31 SING N N 68 M61 C32 H32 SING N N 69 M61 C32 H32A SING N N 70 M61 C33 H33 SING N N 71 M61 C33 H33A SING N N 72 M61 N34 HN34 SING N N 73 M61 C35 H35 SING N N 74 M61 C35 H35A SING N N 75 M61 C36 H36 SING N N 76 M61 C36 H36A SING N N 77 # 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 M61 SMILES ACDLabs 12.01 "O=C4c1cc(ccc1C=Cc5ncc(c2cn(nc2)C3CCNCC3)cc45)NS(=O)(=O)N(CC6OCCOC6)C" M61 InChI InChI 1.03 "InChI=1S/C28H32N6O5S/c1-33(17-24-18-38-10-11-39-24)40(36,37)32-22-4-2-19-3-5-27-26(28(35)25(19)13-22)12-20(14-30-27)21-15-31-34(16-21)23-6-8-29-9-7-23/h2-5,12-16,23-24,29,32H,6-11,17-18H2,1H3/t24-/m1/s1" M61 InChIKey InChI 1.03 IVWIPVHBADPMSP-XMMPIXPASA-N M61 SMILES_CANONICAL CACTVS 3.370 "CN(C[C@@H]1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(c5)C6CCNCC6" M61 SMILES CACTVS 3.370 "CN(C[CH]1COCCO1)[S](=O)(=O)Nc2ccc3C=Cc4ncc(cc4C(=O)c3c2)c5cnn(c5)C6CCNCC6" M61 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C[C@@H]1COCCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6" M61 SMILES "OpenEye OEToolkits" 1.7.6 "CN(CC1COCCO1)S(=O)(=O)Nc2ccc3c(c2)C(=O)c4cc(cnc4C=C3)c5cnn(c5)C6CCNCC6" # 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 M61 "SYSTEMATIC NAME" ACDLabs 12.01 ;N-[(2R)-1,4-dioxan-2-ylmethyl]-N-methyl-N'-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}sulfuric diamide ; M61 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "9-[[[(2R)-1,4-dioxan-2-yl]methyl-methyl-sulfamoyl]amino]-11-oxidanylidene-2-(1-piperidin-4-ylpyrazol-4-yl)benzo[4,5]cyclohepta[1,2-b]pyridine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M61 "Create component" 2011-03-23 RCSB M61 "Modify aromatic_flag" 2011-06-04 RCSB M61 "Modify descriptor" 2011-06-04 RCSB M61 "Modify synonyms" 2013-01-09 RCSB #