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 
# 
