data_7B2 # _chem_comp.id 7B2 _chem_comp.name "4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H29 Cl N9 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-09-27 _chem_comp.pdbx_modified_date 2017-08-04 _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 531.032 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7B2 _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 5LWR _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 7B2 N N1 N 0 1 Y N N -3.525 4.091 5.284 2.028 -1.123 1.327 N 7B2 1 7B2 C C1 C 0 1 N N N -2.271 9.844 6.750 7.845 -0.829 -0.697 C 7B2 2 7B2 O O1 O 0 1 N N N -0.634 5.765 7.084 6.724 1.666 0.199 O 7B2 3 7B2 CL CL1 CL 0 0 N N N -7.166 -3.518 8.126 -5.320 1.235 -1.644 CL 7B2 4 7B2 N2 N2 N 1 1 Y N N -4.899 -0.835 6.527 -2.799 0.585 1.225 N2 7B2 5 7B2 C18 C2 C 0 1 Y N N -6.577 -2.262 7.108 -4.368 0.429 -0.437 C18 7B2 6 7B2 C17 C3 C 0 1 Y N N -7.456 -1.701 6.107 -4.478 -0.966 -0.247 C17 7B2 7 7B2 C15 C4 C 0 1 Y N N -8.714 -1.948 5.591 -5.191 -2.004 -0.788 C15 7B2 8 7B2 C16 C5 C 0 1 N N N -9.714 -2.995 5.937 -6.199 -1.892 -1.903 C16 7B2 9 7B2 N3 N3 N 0 1 Y N N -8.937 -1.007 4.594 -4.839 -3.144 -0.156 N3 7B2 10 7B2 C14 C6 C 0 1 N N N -10.197 -0.915 3.841 -5.393 -4.465 -0.463 C14 7B2 11 7B2 C12 C7 C 0 1 Y N N -7.869 -0.206 4.453 -3.910 -2.908 0.796 C12 7B2 12 7B2 C13 C8 C 0 1 N N N -7.694 0.850 3.415 -3.290 -3.947 1.695 C13 7B2 13 7B2 C11 C9 C 0 1 Y N N -6.926 -0.582 5.416 -3.629 -1.567 0.811 C11 7B2 14 7B2 C10 C10 C 0 1 Y N N -5.620 -0.112 5.699 -2.787 -0.691 1.528 C10 7B2 15 7B2 N4 N4 N 0 1 Y N N -5.351 -1.882 7.288 -3.533 1.105 0.317 N4 7B2 16 7B2 C9 C11 C 0 1 N N N -3.526 -0.511 6.878 -1.915 1.475 1.982 C9 7B2 17 7B2 C8 C12 C 0 1 Y N N -3.413 0.398 8.061 -1.038 2.243 1.028 C8 7B2 18 7B2 N5 N5 N 0 1 Y N N -3.343 -0.021 9.371 -1.335 3.448 0.470 N5 7B2 19 7B2 C19 C13 C 0 1 N N N -3.407 -1.394 9.875 -2.569 4.199 0.713 C19 7B2 20 7B2 C20 C14 C 0 1 Y N N -3.214 1.090 10.193 -0.326 3.860 -0.342 C20 7B2 21 7B2 C21 C15 C 0 1 N N N -3.087 0.964 11.672 -0.299 5.144 -1.129 C21 7B2 22 7B2 C22 C16 C 0 1 Y N N -3.212 2.220 9.399 0.652 2.918 -0.326 C22 7B2 23 7B2 C7 C17 C 0 1 Y N N -3.336 1.774 8.027 0.179 1.850 0.582 C7 7B2 24 7B2 C23 C18 C 0 1 Y N N -3.147 3.611 9.673 1.961 2.751 -0.959 C23 7B2 25 7B2 N6 N6 N 0 1 Y N N -3.208 4.532 8.768 2.672 1.691 -0.722 N6 7B2 26 7B2 N7 N7 N 0 1 Y N N -3.320 4.076 7.476 2.266 0.662 0.124 N7 7B2 27 7B2 C6 C19 C 0 1 Y N N -3.384 2.777 7.026 1.061 0.694 0.781 C6 7B2 28 7B2 N1 N8 N 0 1 Y N N -3.514 2.776 5.708 0.971 -0.409 1.492 N1 7B2 29 7B2 C5 C20 C 0 1 Y N N -3.429 4.865 6.355 2.856 -0.518 0.500 C5 7B2 30 7B2 C4 C21 C 0 1 Y N N -3.527 6.332 6.363 4.174 -1.017 0.060 C4 7B2 31 7B2 C2 C22 C 0 1 Y N N -2.443 7.241 6.698 5.440 -0.258 0.008 C2 7B2 32 7B2 C3 C23 C 0 1 N N N -1.093 6.891 7.088 5.645 1.141 0.381 C3 7B2 33 7B2 C24 C24 C 0 1 Y N N -4.631 7.088 6.026 4.471 -2.271 -0.373 C24 7B2 34 7B2 C25 C25 C 0 1 N N N -5.996 6.682 5.587 3.493 -3.411 -0.494 C25 7B2 35 7B2 N8 N9 N 0 1 Y N N -4.260 8.416 6.141 5.796 -2.329 -0.685 N8 7B2 36 7B2 C26 C26 C 0 1 N N N -5.147 9.551 5.858 6.482 -3.522 -1.188 C26 7B2 37 7B2 C1 C27 C 0 1 Y N N -2.937 8.525 6.547 6.389 -1.141 -0.465 C1 7B2 38 7B2 H1 H1 H 0 1 N N N -2.411 10.169 7.791 7.981 -0.467 -1.716 H1 7B2 39 7B2 H2 H2 H 0 1 N N N -1.196 9.749 6.537 8.168 -0.061 0.007 H2 7B2 40 7B2 H3 H3 H 0 1 N N N -2.715 10.587 6.071 8.439 -1.731 -0.549 H3 7B2 41 7B2 H4 H4 H 0 1 N N N -9.539 -3.888 5.319 -5.695 -2.017 -2.861 H4 7B2 42 7B2 H5 H5 H 0 1 N N N -9.615 -3.259 7.000 -6.957 -2.667 -1.786 H5 7B2 43 7B2 H6 H6 H 0 1 N N N -10.727 -2.611 5.747 -6.673 -0.911 -1.866 H6 7B2 44 7B2 H7 H7 H 0 1 N N N -10.884 -1.706 4.176 -4.784 -4.945 -1.230 H7 7B2 45 7B2 H8 H8 H 0 1 N N N -10.658 0.069 4.016 -5.391 -5.078 0.438 H8 7B2 46 7B2 H9 H9 H 0 1 N N N -9.992 -1.038 2.767 -6.415 -4.356 -0.826 H9 7B2 47 7B2 H10 H10 H 0 1 N N N -8.063 1.811 3.803 -2.395 -4.350 1.222 H10 7B2 48 7B2 H11 H11 H 0 1 N N N -6.627 0.942 3.162 -3.023 -3.489 2.648 H11 7B2 49 7B2 H12 H12 H 0 1 N N N -8.262 0.576 2.514 -4.005 -4.752 1.867 H12 7B2 50 7B2 H13 H13 H 0 1 N N N -5.236 0.795 5.257 -2.144 -1.064 2.311 H13 7B2 51 7B2 H14 H14 H 0 1 N N N -2.994 -1.447 7.105 -2.516 2.173 2.565 H14 7B2 52 7B2 H15 H15 H 0 1 N N N -3.052 -0.020 6.015 -1.292 0.884 2.653 H15 7B2 53 7B2 H16 H16 H 0 1 N N N -3.322 -1.387 10.972 -2.430 4.862 1.567 H16 7B2 54 7B2 H17 H17 H 0 1 N N N -4.367 -1.847 9.585 -2.815 4.790 -0.169 H17 7B2 55 7B2 H18 H18 H 0 1 N N N -2.581 -1.981 9.447 -3.382 3.503 0.922 H18 7B2 56 7B2 H19 H19 H 0 1 N N N -2.025 0.875 11.943 0.154 5.931 -0.525 H19 7B2 57 7B2 H20 H20 H 0 1 N N N -3.514 1.856 12.154 0.287 5.002 -2.037 H20 7B2 58 7B2 H21 H21 H 0 1 N N N -3.628 0.069 12.011 -1.316 5.430 -1.395 H21 7B2 59 7B2 H22 H22 H 0 1 N N N -3.040 3.919 10.702 2.337 3.512 -1.627 H22 7B2 60 7B2 H23 H23 H 0 1 N N N -0.443 7.692 7.407 4.836 1.708 0.818 H23 7B2 61 7B2 H24 H24 H 0 1 N N N -6.016 6.587 4.491 3.471 -3.971 0.441 H24 7B2 62 7B2 H25 H25 H 0 1 N N N -6.256 5.716 6.044 2.499 -3.016 -0.704 H25 7B2 63 7B2 H26 H26 H 0 1 N N N -6.724 7.444 5.902 3.801 -4.070 -1.305 H26 7B2 64 7B2 H27 H27 H 0 1 N N N -4.604 10.493 6.028 6.437 -3.534 -2.277 H27 7B2 65 7B2 H28 H28 H 0 1 N N N -5.480 9.504 4.811 7.523 -3.504 -0.867 H28 7B2 66 7B2 H29 H29 H 0 1 N N N -6.022 9.507 6.523 5.995 -4.414 -0.794 H29 7B2 67 # 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 7B2 C13 C12 SING N N 1 7B2 C14 N3 SING N N 2 7B2 C12 N3 SING Y N 3 7B2 C12 C11 DOUB Y N 4 7B2 N3 C15 SING Y N 5 7B2 N N1 SING Y N 6 7B2 N C5 DOUB Y N 7 7B2 C11 C10 SING Y N 8 7B2 C11 C17 SING Y N 9 7B2 C25 C24 SING N N 10 7B2 C15 C16 SING N N 11 7B2 C15 C17 DOUB Y N 12 7B2 C10 N2 DOUB Y N 13 7B2 N1 C6 DOUB Y N 14 7B2 C26 N8 SING N N 15 7B2 C24 N8 SING Y N 16 7B2 C24 C4 DOUB Y N 17 7B2 C17 C18 SING Y N 18 7B2 N8 C1 SING Y N 19 7B2 C5 C4 SING N N 20 7B2 C5 N7 SING Y N 21 7B2 C4 C2 SING Y N 22 7B2 N2 C9 SING N N 23 7B2 N2 N4 SING Y N 24 7B2 C1 C2 DOUB Y N 25 7B2 C1 C SING N N 26 7B2 C2 C3 SING N N 27 7B2 C9 C8 SING N N 28 7B2 C6 N7 SING Y N 29 7B2 C6 C7 SING Y N 30 7B2 O C3 DOUB N N 31 7B2 C18 N4 DOUB Y N 32 7B2 C18 CL SING N N 33 7B2 N7 N6 SING Y N 34 7B2 C7 C8 DOUB Y N 35 7B2 C7 C22 SING Y N 36 7B2 C8 N5 SING Y N 37 7B2 N6 C23 DOUB Y N 38 7B2 N5 C19 SING N N 39 7B2 N5 C20 SING Y N 40 7B2 C22 C23 SING Y N 41 7B2 C22 C20 DOUB Y N 42 7B2 C20 C21 SING N N 43 7B2 C H1 SING N N 44 7B2 C H2 SING N N 45 7B2 C H3 SING N N 46 7B2 C16 H4 SING N N 47 7B2 C16 H5 SING N N 48 7B2 C16 H6 SING N N 49 7B2 C14 H7 SING N N 50 7B2 C14 H8 SING N N 51 7B2 C14 H9 SING N N 52 7B2 C13 H10 SING N N 53 7B2 C13 H11 SING N N 54 7B2 C13 H12 SING N N 55 7B2 C10 H13 SING N N 56 7B2 C9 H14 SING N N 57 7B2 C9 H15 SING N N 58 7B2 C19 H16 SING N N 59 7B2 C19 H17 SING N N 60 7B2 C19 H18 SING N N 61 7B2 C21 H19 SING N N 62 7B2 C21 H20 SING N N 63 7B2 C21 H21 SING N N 64 7B2 C23 H22 SING N N 65 7B2 C3 H23 SING N N 66 7B2 C25 H24 SING N N 67 7B2 C25 H25 SING N N 68 7B2 C25 H26 SING N N 69 7B2 C26 H27 SING N N 70 7B2 C26 H28 SING N N 71 7B2 C26 H29 SING N N 72 # 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 7B2 InChI InChI 1.03 "InChI=1S/C27H29ClN9O/c1-13-18-9-29-37-26(23-17(5)34(7)15(3)20(23)12-38)30-31-27(37)24(18)21(35(13)8)11-36-10-19-14(2)33(6)16(4)22(19)25(28)32-36/h9-10,12H,11H2,1-8H3/q+1" 7B2 InChIKey InChI 1.03 NGGFPHTYSIHBDE-UHFFFAOYSA-N 7B2 SMILES_CANONICAL CACTVS 3.385 "Cn1c(C)c(C=O)c(c1C)c2nnc3n2ncc4c(C)n(C)c(C[n+]5cc6c(C)n(C)c(C)c6c(Cl)n5)c34" 7B2 SMILES CACTVS 3.385 "Cn1c(C)c(C=O)c(c1C)c2nnc3n2ncc4c(C)n(C)c(C[n+]5cc6c(C)n(C)c(C)c6c(Cl)n5)c34" 7B2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c2cnn3c(c2c(n1C)C[n+]4cc5c(n(c(c5c(n4)Cl)C)C)C)nnc3c6c(n(c(c6C=O)C)C)C" 7B2 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c2cnn3c(c2c(n1C)C[n+]4cc5c(n(c(c5c(n4)Cl)C)C)C)nnc3c6c(n(c(c6C=O)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 7B2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7B2 "Create component" 2016-09-27 EBI 7B2 "Initial release" 2017-08-09 RCSB #