data_7HT # _chem_comp.id 7HT _chem_comp.name "1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H37 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-11-01 _chem_comp.pdbx_modified_date 2017-06-21 _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 473.633 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7HT _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 5M6E _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7HT C1 C1 C 0 1 N N N -15.701 -21.756 -0.336 -6.286 0.485 -2.504 C1 7HT 1 7HT C2 C2 C 0 1 N N R -16.136 -20.374 -0.808 -5.275 1.244 -1.643 C2 7HT 2 7HT C3 C3 C 0 1 N N N -16.048 -20.229 -2.323 -3.948 0.482 -1.623 C3 7HT 3 7HT N4 N1 N 0 1 N N N -16.286 -18.849 -2.765 -2.985 1.204 -0.780 N4 7HT 4 7HT C5 C4 C 0 1 N N N -16.497 -18.756 -4.218 -1.678 0.533 -0.781 C5 7HT 5 7HT C6 C5 C 0 1 N N N -15.260 -19.001 -5.062 -1.815 -0.834 -0.161 C6 7HT 6 7HT C10 C6 C 0 1 N N N -16.275 -18.284 -8.564 0.640 -3.581 0.168 C10 7HT 7 7HT C11 C7 C 0 1 N N N -16.947 -19.516 -9.180 1.222 -3.989 1.523 C11 7HT 8 7HT C12 C8 C 0 1 N N N -16.747 -17.035 -9.300 0.668 -4.764 -0.801 C12 7HT 9 7HT C13 C9 C 0 1 Y N N -14.761 -18.410 -8.590 1.405 -2.411 -0.403 C13 7HT 10 7HT C14 C10 C 0 1 Y N N -13.877 -18.316 -9.646 2.727 -2.264 -0.766 C14 7HT 11 7HT C16 C11 C 0 1 Y N N -12.063 -18.695 -8.266 2.373 -0.079 -1.408 C16 7HT 12 7HT C19 C12 C 0 1 Y N N -10.289 -21.272 -7.619 3.984 2.580 -0.161 C19 7HT 13 7HT C21 C13 C 0 1 Y N N -9.283 -22.809 -9.144 6.320 2.413 0.333 C21 7HT 14 7HT C22 C14 C 0 1 Y N N -9.102 -21.790 -10.050 6.462 1.459 -0.658 C22 7HT 15 7HT C23 C15 C 0 1 Y N N -9.513 -20.508 -9.744 5.365 1.069 -1.403 C23 7HT 16 7HT C24 C16 C 0 1 Y N N -12.893 -18.807 -7.133 1.039 -0.147 -1.068 C24 7HT 17 7HT C25 C17 C 0 1 Y N N -14.259 -18.658 -7.323 0.529 -1.342 -0.549 C25 7HT 18 7HT C26 C18 C 0 1 N N R -15.440 -17.810 -2.131 -3.499 1.353 0.589 C26 7HT 19 7HT C27 C19 C 0 1 N N N -15.717 -16.365 -2.582 -2.491 2.139 1.430 C27 7HT 20 7HT C31 C20 C 0 1 N N N -12.220 -15.478 -6.076 2.025 0.116 2.227 C31 7HT 21 7HT O7 O1 O 0 1 N N N -14.238 -19.440 -4.555 -2.875 -1.181 0.313 O7 7HT 22 7HT N8 N2 N 0 1 N N N -15.337 -18.713 -6.404 -0.758 -1.670 -0.134 N8 7HT 23 7HT C9 C21 C 0 1 N N N -16.564 -18.174 -7.050 -0.797 -3.058 0.336 C9 7HT 24 7HT N15 N3 N 0 1 Y N N -12.558 -18.455 -9.490 3.169 -1.119 -1.252 N15 7HT 25 7HT C17 C22 C 0 1 N N N -10.565 -18.838 -8.181 2.930 1.205 -1.968 C17 7HT 26 7HT C18 C23 C 0 1 Y N N -10.113 -20.234 -8.522 4.126 1.630 -1.155 C18 7HT 27 7HT C20 C24 C 0 1 Y N N -9.876 -22.551 -7.929 5.081 2.973 0.581 C20 7HT 28 7HT N28 N4 N 0 1 Y N N -15.006 -15.992 -3.804 -1.427 1.239 1.883 N28 7HT 29 7HT C29 C25 C 0 1 Y N N -13.689 -16.059 -4.057 -0.107 1.390 1.650 C29 7HT 30 7HT C30 C26 C 0 1 Y N N -13.512 -15.601 -5.327 0.537 0.353 2.234 C30 7HT 31 7HT C32 C27 C 0 1 Y N N -14.782 -15.268 -5.794 -0.423 -0.460 2.845 C32 7HT 32 7HT N33 N5 N 0 1 Y N N -15.696 -15.505 -4.867 -1.601 0.073 2.640 N33 7HT 33 7HT C34 C28 C 0 1 N N N -15.599 -17.947 -0.619 -4.830 2.108 0.551 C34 7HT 34 7HT N35 N6 N 1 1 N N N -15.269 -19.327 -0.171 -5.792 1.364 -0.273 N35 7HT 35 7HT H37 H1 H 0 1 N N N -15.782 -21.812 0.760 -7.232 1.027 -2.518 H37 7HT 36 7HT H38 H2 H 0 1 N N N -16.349 -22.520 -0.791 -5.903 0.396 -3.521 H38 7HT 37 7HT H36 H3 H 0 1 N N N -14.658 -21.934 -0.636 -6.444 -0.510 -2.088 H36 7HT 38 7HT H39 H4 H 0 1 N N N -17.179 -20.209 -0.499 -5.117 2.239 -2.060 H39 7HT 39 7HT H41 H5 H 0 1 N N N -16.801 -20.884 -2.785 -4.108 -0.517 -1.219 H41 7HT 40 7HT H40 H6 H 0 1 N N N -15.044 -20.537 -2.650 -3.558 0.406 -2.638 H40 7HT 41 7HT H43 H8 H 0 1 N N N -16.871 -17.747 -4.445 -1.322 0.433 -1.806 H43 7HT 42 7HT H42 H9 H 0 1 N N N -17.256 -19.500 -4.501 -0.966 1.124 -0.205 H42 7HT 43 7HT H46 H10 H 0 1 N N N -16.610 -20.420 -8.652 0.607 -4.776 1.961 H46 7HT 44 7HT H47 H11 H 0 1 N N N -18.039 -19.423 -9.087 2.239 -4.357 1.387 H47 7HT 45 7HT H48 H12 H 0 1 N N N -16.675 -19.589 -10.243 1.234 -3.126 2.188 H48 7HT 46 7HT H51 H13 H 0 1 N N N -16.268 -16.147 -8.862 0.290 -4.446 -1.773 H51 7HT 47 7HT H49 H14 H 0 1 N N N -16.475 -17.111 -10.363 1.691 -5.122 -0.909 H49 7HT 48 7HT H50 H15 H 0 1 N N N -17.839 -16.945 -9.207 0.041 -5.567 -0.413 H50 7HT 49 7HT H52 H16 H 0 1 N N N -14.266 -18.123 -10.635 3.408 -3.095 -0.652 H52 7HT 50 7HT H55 H17 H 0 1 N N N -10.754 -21.077 -6.664 3.016 3.018 0.033 H55 7HT 51 7HT H57 H18 H 0 1 N N N -8.960 -23.811 -9.386 7.178 2.721 0.912 H57 7HT 52 7HT H58 H19 H 0 1 N N N -8.637 -21.993 -11.003 7.430 1.021 -0.852 H58 7HT 53 7HT H59 H20 H 0 1 N N N -9.367 -19.713 -10.460 5.475 0.324 -2.177 H59 7HT 54 7HT H60 H21 H 0 1 N N N -12.481 -19.001 -6.154 0.396 0.710 -1.200 H60 7HT 55 7HT H61 H22 H 0 1 N N N -14.390 -18.033 -2.373 -3.652 0.368 1.030 H61 7HT 56 7HT H63 H23 H 0 1 N N N -15.408 -15.683 -1.776 -2.059 2.938 0.828 H63 7HT 57 7HT H62 H24 H 0 1 N N N -16.797 -16.256 -2.760 -2.996 2.568 2.295 H62 7HT 58 7HT H65 H25 H 0 1 N N N -11.784 -14.484 -5.896 2.489 0.696 3.025 H65 7HT 59 7HT H66 H26 H 0 1 N N N -11.520 -16.253 -5.730 2.225 -0.944 2.385 H66 7HT 60 7HT H67 H27 H 0 1 N N N -12.407 -15.607 -7.152 2.438 0.425 1.267 H67 7HT 61 7HT H45 H28 H 0 1 N N N -16.730 -17.126 -6.760 -1.486 -3.644 -0.272 H45 7HT 62 7HT H44 H29 H 0 1 N N N -17.445 -18.774 -6.776 -1.092 -3.094 1.385 H44 7HT 63 7HT H54 H30 H 0 1 N N N -10.243 -18.600 -7.156 3.231 1.049 -3.003 H54 7HT 64 7HT H53 H31 H 0 1 N N N -10.100 -18.132 -8.885 2.167 1.982 -1.924 H53 7HT 65 7HT H56 H32 H 0 1 N N N -10.018 -23.351 -7.217 4.971 3.718 1.355 H56 7HT 66 7HT H64 H33 H 0 1 N N N -12.920 -16.408 -3.384 0.354 2.195 1.097 H64 7HT 67 7HT H68 H34 H 0 1 N N N -14.991 -14.871 -6.776 -0.227 -1.369 3.395 H68 7HT 68 7HT H69 H35 H 0 1 N N N -14.924 -17.236 -0.120 -5.220 2.207 1.564 H69 7HT 69 7HT H70 H36 H 0 1 N N N -16.640 -17.719 -0.345 -4.674 3.098 0.123 H70 7HT 70 7HT H72 H37 H 0 1 N N N -15.386 -19.377 0.821 -6.673 1.855 -0.287 H72 7HT 71 7HT H71 H38 H 0 1 N N N -14.315 -19.518 -0.404 -5.927 0.443 0.117 H71 7HT 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 7HT C22 C23 DOUB Y N 1 7HT C22 C21 SING Y N 2 7HT C23 C18 SING Y N 3 7HT C14 N15 DOUB Y N 4 7HT C14 C13 SING Y N 5 7HT N15 C16 SING Y N 6 7HT C12 C10 SING N N 7 7HT C11 C10 SING N N 8 7HT C21 C20 DOUB Y N 9 7HT C13 C10 SING N N 10 7HT C13 C25 DOUB Y N 11 7HT C10 C9 SING N N 12 7HT C18 C17 SING N N 13 7HT C18 C19 DOUB Y N 14 7HT C16 C17 SING N N 15 7HT C16 C24 DOUB Y N 16 7HT C20 C19 SING Y N 17 7HT C25 C24 SING Y N 18 7HT C25 N8 SING N N 19 7HT C9 N8 SING N N 20 7HT N8 C6 SING N N 21 7HT C31 C30 SING N N 22 7HT C32 C30 SING Y N 23 7HT C32 N33 DOUB Y N 24 7HT C30 C29 DOUB Y N 25 7HT C6 O7 DOUB N N 26 7HT C6 C5 SING N N 27 7HT N33 N28 SING Y N 28 7HT C5 N4 SING N N 29 7HT C29 N28 SING Y N 30 7HT N28 C27 SING N N 31 7HT N4 C3 SING N N 32 7HT N4 C26 SING N N 33 7HT C27 C26 SING N N 34 7HT C3 C2 SING N N 35 7HT C26 C34 SING N N 36 7HT C2 C1 SING N N 37 7HT C2 N35 SING N N 38 7HT C34 N35 SING N N 39 7HT C1 H37 SING N N 40 7HT C1 H38 SING N N 41 7HT C1 H36 SING N N 42 7HT C2 H39 SING N N 43 7HT C3 H41 SING N N 44 7HT C3 H40 SING N N 45 7HT C5 H43 SING N N 46 7HT C5 H42 SING N N 47 7HT C11 H46 SING N N 48 7HT C11 H47 SING N N 49 7HT C11 H48 SING N N 50 7HT C12 H51 SING N N 51 7HT C12 H49 SING N N 52 7HT C12 H50 SING N N 53 7HT C14 H52 SING N N 54 7HT C19 H55 SING N N 55 7HT C21 H57 SING N N 56 7HT C22 H58 SING N N 57 7HT C23 H59 SING N N 58 7HT C24 H60 SING N N 59 7HT C26 H61 SING N N 60 7HT C27 H63 SING N N 61 7HT C27 H62 SING N N 62 7HT C31 H65 SING N N 63 7HT C31 H66 SING N N 64 7HT C31 H67 SING N N 65 7HT C9 H45 SING N N 66 7HT C9 H44 SING N N 67 7HT C17 H54 SING N N 68 7HT C17 H53 SING N N 69 7HT C20 H56 SING N N 70 7HT C29 H64 SING N N 71 7HT C32 H68 SING N N 72 7HT C34 H69 SING N N 73 7HT C34 H70 SING N N 74 7HT N35 H72 SING N N 75 7HT N35 H71 SING N N 76 # 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 7HT InChI InChI 1.03 "InChI=1S/C28H36N6O/c1-20-12-31-33(15-20)17-24-13-29-21(2)16-32(24)18-27(35)34-19-28(3,4)25-14-30-23(11-26(25)34)10-22-8-6-5-7-9-22/h5-9,11-12,14-15,21,24,29H,10,13,16-19H2,1-4H3/p+1/t21-,24-/m1/s1" 7HT InChIKey InChI 1.03 CLHWAAAYYHMVJX-ZJSXRUAMSA-O 7HT SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)Cn5cc(C)cn5" 7HT SMILES CACTVS 3.385 "C[CH]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccccc4)cc23)[CH](C[NH2+]1)Cn5cc(C)cn5" 7HT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cnn(c1)C[C@H]2C[NH2+][C@@H](CN2CC(=O)N3CC(c4c3cc(nc4)Cc5ccccc5)(C)C)C" 7HT SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cnn(c1)CC2C[NH2+]C(CN2CC(=O)N3CC(c4c3cc(nc4)Cc5ccccc5)(C)C)C" # 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 7HT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-c]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[(4-methylpyrazol-1-yl)methyl]piperazin-4-ium-1-yl]ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7HT "Create component" 2016-11-01 EBI 7HT "Initial release" 2017-05-24 RCSB 7HT "Modify formula" 2017-06-21 EBI #