data_7H8 # _chem_comp.id 7H8 _chem_comp.name "1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H38 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-10-25 _chem_comp.pdbx_modified_date 2017-05-19 _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 476.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7H8 _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 5M6M _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 7H8 C1 C1 C 0 1 N N N -15.444 -21.848 -0.353 -3.839 -4.505 1.927 C1 7H8 1 7H8 C2 C2 C 0 1 N N R -15.955 -20.486 -0.740 -3.525 -3.424 0.891 C2 7H8 2 7H8 C3 C3 C 0 1 N N N -15.900 -20.273 -2.236 -2.082 -2.948 1.071 C3 7H8 3 7H8 N4 N1 N 0 1 N N N -16.185 -18.894 -2.653 -1.790 -1.897 0.087 N4 7H8 4 7H8 C5 C4 C 0 1 N N N -16.426 -18.840 -4.094 -0.393 -1.452 0.191 C5 7H8 5 7H8 C6 C5 C 0 1 N N N -15.170 -19.030 -4.934 0.511 -2.489 -0.425 C6 7H8 6 7H8 C10 C6 C 0 1 N N N -16.267 -18.377 -8.416 4.167 -2.466 -0.977 C10 7H8 7 7H8 C11 C7 C 0 1 N N N -17.009 -19.513 -9.129 5.110 -3.381 -0.193 C11 7H8 8 7H8 C12 C8 C 0 1 N N N -16.713 -17.044 -9.007 4.780 -2.104 -2.332 C12 7H8 9 7H8 C13 C9 C 0 1 Y N N -14.772 -18.487 -8.473 3.863 -1.215 -0.182 C13 7H8 10 7H8 C15 C10 C 0 1 Y N N -12.649 -18.457 -9.348 4.205 0.765 0.951 C15 7H8 11 7H8 C16 C11 C 0 1 Y N N -12.042 -18.716 -8.134 2.856 0.884 1.231 C16 7H8 12 7H8 C19 C12 C 0 1 Y N N -10.222 -21.314 -7.512 3.159 4.081 0.782 C19 7H8 13 7H8 C21 C13 C 0 1 Y N N -9.295 -22.816 -9.130 1.698 5.365 -0.614 C21 7H8 14 7H8 C22 C14 C 0 1 Y N N -9.155 -21.766 -10.010 0.656 4.507 -0.313 C22 7H8 15 7H8 C23 C15 C 0 1 Y N N -9.558 -20.492 -9.646 0.865 3.440 0.540 C23 7H8 16 7H8 C24 C16 C 0 1 Y N N -12.886 -18.873 -7.041 1.984 -0.090 0.782 C24 7H8 17 7H8 C25 C17 C 0 1 Y N N -14.262 -18.740 -7.188 2.499 -1.169 0.057 C25 7H8 18 7H8 C26 C18 C 0 1 N N R -15.295 -17.912 -2.005 -2.715 -0.766 0.242 C26 7H8 19 7H8 C27 C19 C 0 1 N N N -15.605 -16.462 -2.408 -2.408 0.294 -0.819 C27 7H8 20 7H8 C31 C20 C 0 1 N N N -14.426 -15.095 -5.696 -5.054 2.969 -0.800 C31 7H8 21 7H8 O7 O1 O 0 1 N N N -14.117 -19.360 -4.436 0.043 -3.522 -0.855 O7 7H8 22 7H8 N8 N2 N 0 1 N N N -15.299 -18.816 -6.266 1.838 -2.268 -0.498 N8 7H8 23 7H8 C9 C21 C 0 1 N N N -16.569 -18.424 -6.897 2.801 -3.144 -1.171 C9 7H8 24 7H8 N14 N3 N 0 1 Y N N -13.971 -18.345 -9.529 4.662 -0.263 0.265 N14 7H8 25 7H8 C17 C22 C 0 1 N N N -10.541 -18.864 -7.993 2.343 2.063 2.018 C17 7H8 26 7H8 C18 C23 C 0 1 Y N N -10.096 -20.250 -8.389 2.116 3.227 1.088 C18 7H8 27 7H8 C20 C24 C 0 1 Y N N -9.823 -22.589 -7.880 2.949 5.152 -0.067 C20 7H8 28 7H8 N28 N4 N 0 1 N N N -14.873 -15.992 -3.599 -3.272 1.459 -0.610 N28 7H8 29 7H8 C29 C25 C 0 1 N N N -13.395 -15.977 -3.664 -2.979 2.549 0.328 C29 7H8 30 7H8 C30 C26 C 0 1 N N N -13.082 -15.417 -5.035 -3.895 3.717 -0.100 C30 7H8 31 7H8 C32 C27 C 0 1 N N N -15.474 -15.469 -4.679 -4.434 1.666 -1.253 C32 7H8 32 7H8 O33 O2 O 0 1 N N N -16.679 -15.334 -4.794 -4.916 0.917 -2.076 O33 7H8 33 7H8 C34 C28 C 0 1 N N N -15.472 -18.051 -0.507 -4.153 -1.259 0.068 C34 7H8 34 7H8 N35 N5 N 1 1 N N N -15.132 -19.431 -0.066 -4.441 -2.291 1.073 N35 7H8 35 7H8 H37 H1 H 0 1 N N N -15.500 -21.964 0.739 -4.867 -4.845 1.799 H37 7H8 36 7H8 H38 H2 H 0 1 N N N -16.059 -22.621 -0.836 -3.159 -5.347 1.792 H38 7H8 37 7H8 H36 H3 H 0 1 N N N -14.399 -21.954 -0.680 -3.714 -4.095 2.930 H36 7H8 38 7H8 H39 H4 H 0 1 N N N -16.999 -20.391 -0.407 -3.650 -3.835 -0.111 H39 7H8 39 7H8 H41 H5 H 0 1 N N N -16.639 -20.937 -2.708 -1.954 -2.551 2.078 H41 7H8 40 7H8 H40 H6 H 0 1 N N N -14.892 -20.539 -2.587 -1.402 -3.786 0.922 H40 7H8 41 7H8 H43 H8 H 0 1 N N N -16.861 -17.859 -4.337 -0.273 -0.506 -0.336 H43 7H8 42 7H8 H42 H9 H 0 1 N N N -17.142 -19.633 -4.356 -0.131 -1.319 1.240 H42 7H8 43 7H8 H46 H10 H 0 1 N N N -16.693 -20.479 -8.708 5.251 -4.312 -0.741 H46 7H8 44 7H8 H47 H11 H 0 1 N N N -18.093 -19.389 -8.987 6.073 -2.885 -0.065 H47 7H8 45 7H8 H48 H12 H 0 1 N N N -16.774 -19.487 -10.203 4.678 -3.595 0.784 H48 7H8 46 7H8 H51 H13 H 0 1 N N N -16.185 -16.223 -8.501 4.116 -1.420 -2.860 H51 7H8 47 7H8 H49 H14 H 0 1 N N N -16.479 -17.023 -10.082 5.747 -1.625 -2.176 H49 7H8 48 7H8 H50 H15 H 0 1 N N N -17.797 -16.925 -8.866 4.914 -3.009 -2.923 H50 7H8 49 7H8 H52 H16 H 0 1 N N N -12.012 -18.336 -10.212 4.892 1.523 1.299 H52 7H8 50 7H8 H55 H17 H 0 1 N N N -10.637 -21.148 -6.529 4.136 3.915 1.211 H55 7H8 51 7H8 H57 H18 H 0 1 N N N -8.992 -23.811 -9.419 1.534 6.202 -1.277 H57 7H8 52 7H8 H58 H19 H 0 1 N N N -8.729 -21.937 -10.988 -0.321 4.674 -0.742 H58 7H8 53 7H8 H59 H20 H 0 1 N N N -9.453 -19.678 -10.348 0.051 2.769 0.774 H59 7H8 54 7H8 H60 H21 H 0 1 N N N -12.470 -19.100 -6.071 0.926 -0.020 0.988 H60 7H8 55 7H8 H61 H22 H 0 1 N N N -14.250 -18.135 -2.265 -2.597 -0.332 1.234 H61 7H8 56 7H8 H62 H23 H 0 1 N N N -15.345 -15.807 -1.563 -1.364 0.597 -0.738 H62 7H8 57 7H8 H63 H24 H 0 1 N N N -16.683 -16.385 -2.614 -2.590 -0.121 -1.810 H63 7H8 58 7H8 H68 H25 H 0 1 N N N -14.489 -14.024 -5.937 -5.866 2.782 -0.098 H68 7H8 59 7H8 H69 H26 H 0 1 N N N -14.554 -15.686 -6.615 -5.413 3.539 -1.657 H69 7H8 60 7H8 H45 H27 H 0 1 N N N -16.891 -17.436 -6.536 2.565 -3.221 -2.233 H45 7H8 61 7H8 H44 H28 H 0 1 N N N -17.352 -19.166 -6.682 2.800 -4.131 -0.710 H44 7H8 62 7H8 H54 H29 H 0 1 N N N -10.258 -18.681 -6.946 1.403 1.795 2.501 H54 7H8 63 7H8 H53 H30 H 0 1 N N N -10.044 -18.127 -8.642 3.075 2.341 2.776 H53 7H8 64 7H8 H56 H31 H 0 1 N N N -9.927 -23.407 -7.183 3.763 5.822 -0.302 H56 7H8 65 7H8 H65 H32 H 0 1 N N N -12.991 -16.995 -3.558 -3.211 2.242 1.347 H65 7H8 66 7H8 H64 H33 H 0 1 N N N -12.978 -15.333 -2.876 -1.932 2.842 0.251 H64 7H8 67 7H8 H66 H34 H 0 1 N N N -12.534 -16.161 -5.632 -3.382 4.380 -0.796 H66 7H8 68 7H8 H67 H35 H 0 1 N N N -12.477 -14.503 -4.942 -4.256 4.268 0.769 H67 7H8 69 7H8 H70 H36 H 0 1 N N N -14.811 -17.335 0.003 -4.842 -0.424 0.196 H70 7H8 70 7H8 H71 H37 H 0 1 N N N -16.518 -17.835 -0.245 -4.275 -1.681 -0.930 H71 7H8 71 7H8 H73 H38 H 0 1 N N N -15.280 -19.495 0.921 -5.393 -2.607 0.967 H73 7H8 72 7H8 H72 H39 H 0 1 N N N -14.168 -19.601 -0.270 -4.318 -1.904 1.997 H72 7H8 73 # 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 7H8 C22 C23 DOUB Y N 1 7H8 C22 C21 SING Y N 2 7H8 C23 C18 SING Y N 3 7H8 N14 C15 DOUB Y N 4 7H8 N14 C13 SING Y N 5 7H8 C15 C16 SING Y N 6 7H8 C21 C20 DOUB Y N 7 7H8 C11 C10 SING N N 8 7H8 C12 C10 SING N N 9 7H8 C13 C10 SING N N 10 7H8 C13 C25 DOUB Y N 11 7H8 C10 C9 SING N N 12 7H8 C18 C17 SING N N 13 7H8 C18 C19 DOUB Y N 14 7H8 C16 C17 SING N N 15 7H8 C16 C24 DOUB Y N 16 7H8 C20 C19 SING Y N 17 7H8 C25 C24 SING Y N 18 7H8 C25 N8 SING N N 19 7H8 C9 N8 SING N N 20 7H8 N8 C6 SING N N 21 7H8 C31 C30 SING N N 22 7H8 C31 C32 SING N N 23 7H8 C30 C29 SING N N 24 7H8 C6 O7 DOUB N N 25 7H8 C6 C5 SING N N 26 7H8 O33 C32 DOUB N N 27 7H8 C32 N28 SING N N 28 7H8 C5 N4 SING N N 29 7H8 C29 N28 SING N N 30 7H8 N28 C27 SING N N 31 7H8 N4 C3 SING N N 32 7H8 N4 C26 SING N N 33 7H8 C27 C26 SING N N 34 7H8 C3 C2 SING N N 35 7H8 C26 C34 SING N N 36 7H8 C2 C1 SING N N 37 7H8 C2 N35 SING N N 38 7H8 C34 N35 SING N N 39 7H8 C1 H37 SING N N 40 7H8 C1 H38 SING N N 41 7H8 C1 H36 SING N N 42 7H8 C2 H39 SING N N 43 7H8 C3 H41 SING N N 44 7H8 C3 H40 SING N N 45 7H8 C5 H43 SING N N 46 7H8 C5 H42 SING N N 47 7H8 C11 H46 SING N N 48 7H8 C11 H47 SING N N 49 7H8 C11 H48 SING N N 50 7H8 C12 H51 SING N N 51 7H8 C12 H49 SING N N 52 7H8 C12 H50 SING N N 53 7H8 C15 H52 SING N N 54 7H8 C19 H55 SING N N 55 7H8 C21 H57 SING N N 56 7H8 C22 H58 SING N N 57 7H8 C23 H59 SING N N 58 7H8 C24 H60 SING N N 59 7H8 C26 H61 SING N N 60 7H8 C27 H62 SING N N 61 7H8 C27 H63 SING N N 62 7H8 C31 H68 SING N N 63 7H8 C31 H69 SING N N 64 7H8 C9 H45 SING N N 65 7H8 C9 H44 SING N N 66 7H8 C17 H54 SING N N 67 7H8 C17 H53 SING N N 68 7H8 C20 H56 SING N N 69 7H8 C29 H65 SING N N 70 7H8 C29 H64 SING N N 71 7H8 C30 H66 SING N N 72 7H8 C30 H67 SING N N 73 7H8 C34 H70 SING N N 74 7H8 C34 H71 SING N N 75 7H8 N35 H73 SING N N 76 7H8 N35 H72 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 7H8 InChI InChI 1.03 "InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/p+1/t20-,23-/m1/s1" 7H8 InChIKey InChI 1.03 ALAFRPAHGDJVFE-NFBKMPQASA-O 7H8 SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)CN5CCCC5=O" 7H8 SMILES CACTVS 3.385 "C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[CH](C[NH2+]1)CN5CCCC5=O" 7H8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1CN([C@H](C[NH2+]1)CN2CCCC2=O)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(C)C" 7H8 SMILES "OpenEye OEToolkits" 2.0.6 "CC1CN(C(C[NH2+]1)CN2CCCC2=O)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(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 7H8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-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 7H8 "Create component" 2016-10-25 EBI 7H8 "Modify formal charge" 2016-10-27 EBI 7H8 "Initial release" 2017-05-24 RCSB #