data_7LV
# 
_chem_comp.id                                    7LV 
_chem_comp.name                                  "9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3-methyl-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2(1H)-one" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H29 Cl2 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-15 
_chem_comp.pdbx_modified_date                    2017-11-10 
_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                        514.447 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7LV 
_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        5TVT 
_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 
7LV C1  C1  C  0 1 N N N 3.745  84.706 7.217  -1.383 -5.708 -0.171 C1  7LV 1  
7LV C2  C2  C  0 1 N N N 4.723  82.511 7.037  -1.919 -3.403 -0.681 C2  7LV 2  
7LV C3  C3  C  0 1 N N N 3.918  82.282 5.762  -0.459 -2.947 -0.623 C3  7LV 3  
7LV C4  C4  C  0 1 N N N 4.887  81.954 4.632  -0.240 -1.810 -1.624 C4  7LV 4  
7LV C5  C5  C  0 1 N N N 4.141  81.742 3.322  1.219  -1.354 -1.567 C5  7LV 5  
7LV C6  C6  C  0 1 N N N 3.177  80.575 3.496  1.544  -0.861 -0.155 C6  7LV 6  
7LV O1  O1  O  0 1 N N N 8.254  77.387 8.195  -5.424 0.688  0.039  O1  7LV 7  
7LV N1  N1  N  0 1 N N N 2.458  80.231 2.255  2.941  -0.424 -0.101 N1  7LV 8  
7LV C7  C7  C  0 1 N N N 2.201  80.835 4.648  1.325  -1.997 0.845  C7  7LV 9  
7LV C8  C8  C  0 1 N N N 2.936  81.131 5.952  -0.134 -2.453 0.788  C8  7LV 10 
7LV N2  N2  N  0 1 N N N 0.831  80.884 0.510  5.216  -1.044 -0.178 N2  7LV 11 
7LV CL1 CL1 CL 0 0 N N N 7.581  74.437 7.486  -5.011 3.407  -1.034 CL1 7LV 12 
7LV C24 C9  C  0 1 Y N N 7.088  75.906 6.587  -3.788 2.363  -0.380 C24 7LV 13 
7LV C23 C10 C  0 1 Y N N 7.499  77.241 7.074  -4.131 1.102  0.091  C23 7LV 14 
7LV C22 C11 C  0 1 Y N N 7.068  78.420 6.295  -3.155 0.264  0.614  C22 7LV 15 
7LV CL  CL2 CL 0 0 N N N 7.528  80.061 6.824  -3.588 -1.311 1.202  CL  7LV 16 
7LV C21 C12 C  0 1 Y N N 6.304  78.241 5.154  -1.841 0.682  0.668  C21 7LV 17 
7LV C25 C13 C  0 1 Y N N 6.321  75.820 5.430  -2.475 2.785  -0.334 C25 7LV 18 
7LV C20 C14 C  0 1 Y N N 5.947  76.967 4.732  -1.493 1.947  0.196  C20 7LV 19 
7LV C17 C15 C  0 1 Y N N 5.116  76.850 3.511  -0.083 2.400  0.253  C17 7LV 20 
7LV C16 C16 C  0 1 Y N N 5.159  75.680 2.763  0.195  3.765  0.425  C16 7LV 21 
7LV C15 C17 C  0 1 Y N N 4.378  75.564 1.625  1.488  4.193  0.479  C15 7LV 22 
7LV N4  N3  N  0 1 Y N N 4.330  77.896 3.163  0.886  1.511  0.142  N4  7LV 23 
7LV C18 C18 C  0 1 Y N N 3.535  77.860 2.069  2.167  1.876  0.189  C18 7LV 24 
7LV C14 C19 C  0 1 Y N N 3.563  76.621 1.247  2.518  3.237  0.359  C14 7LV 25 
7LV N3  N4  N  0 1 Y N N 2.808  76.495 0.140  3.802  3.604  0.406  N3  7LV 26 
7LV C13 C20 C  0 1 Y N N 1.996  77.464 -0.285 4.776  2.727  0.295  C13 7LV 27 
7LV C19 C21 C  0 1 Y N N 2.630  78.969 1.616  3.206  0.924  0.069  C19 7LV 28 
7LV C12 C22 C  0 1 Y N N 1.859  78.678 0.374  4.512  1.379  0.126  C12 7LV 29 
7LV C11 C23 C  0 1 N N N 0.937  79.626 -0.218 5.621  0.361  -0.001 C11 7LV 30 
7LV C10 C24 C  0 1 N N N -0.077 81.905 -0.017 6.226  -2.097 -0.314 C10 7LV 31 
7LV C9  C25 C  0 1 N N N 1.555  81.164 1.684  3.905  -1.348 -0.211 C9  7LV 32 
7LV O   O2  O  0 1 N N N 1.362  82.286 2.200  3.582  -2.511 -0.357 O   7LV 33 
7LV N   N5  N  0 1 N N N 4.045  83.457 7.934  -2.122 -4.514 0.259  N   7LV 34 
7LV C   C26 C  0 1 N N N 4.935  83.758 9.065  -3.552 -4.809 0.423  C   7LV 35 
7LV H1  H1  H  0 1 N N N 3.238  85.407 7.897  -0.329 -5.459 -0.294 H1  7LV 36 
7LV H2  H2  H  0 1 N N N 4.682  85.157 6.858  -1.486 -6.489 0.583  H2  7LV 37 
7LV H3  H3  H  0 1 N N N 3.091  84.489 6.360  -1.786 -6.063 -1.119 H3  7LV 38 
7LV H4  H4  H  0 1 N N N 4.849  81.551 7.558  -2.570 -2.572 -0.408 H4  7LV 39 
7LV H5  H5  H  0 1 N N N 5.710  82.916 6.770  -2.156 -3.734 -1.692 H5  7LV 40 
7LV H6  H6  H  0 1 N N N 3.362  83.198 5.512  0.193  -3.783 -0.875 H6  7LV 41 
7LV H7  H7  H  0 1 N N N 5.438  81.036 4.885  -0.472 -2.162 -2.630 H7  7LV 42 
7LV H8  H8  H  0 1 N N N 5.596  82.787 4.512  -0.893 -0.974 -1.373 H8  7LV 43 
7LV H9  H9  H  0 1 N N N 4.858  81.514 2.520  1.871  -2.191 -1.818 H9  7LV 44 
7LV H10 H10 H  0 1 N N N 3.579  82.652 3.064  1.375  -0.545 -2.280 H10 7LV 45 
7LV H11 H11 H  0 1 N N N 3.781  79.701 3.781  0.892  -0.024 0.096  H11 7LV 46 
7LV H12 H12 H  0 1 N N N 8.438  76.532 8.567  -5.658 0.229  -0.779 H12 7LV 47 
7LV H13 H13 H  0 1 N N N 1.568  81.697 4.392  1.977  -2.833 0.594  H13 7LV 48 
7LV H14 H14 H  0 1 N N N 1.570  79.945 4.788  1.556  -1.646 1.851  H14 7LV 49 
7LV H15 H15 H  0 1 N N N 2.204  81.404 6.726  -0.787 -1.617 1.039  H15 7LV 50 
7LV H16 H16 H  0 1 N N N 3.487  80.233 6.269  -0.290 -3.263 1.501  H16 7LV 51 
7LV H17 H17 H  0 1 N N N 5.982  79.101 4.586  -1.082 0.030  1.076  H17 7LV 52 
7LV H18 H18 H  0 1 N N N 6.011  74.851 5.067  -2.209 3.765  -0.700 H18 7LV 53 
7LV H19 H19 H  0 1 N N N 5.798  74.865 3.067  -0.614 4.475  0.515  H19 7LV 54 
7LV H20 H20 H  0 1 N N N 4.403  74.658 1.037  1.718  5.240  0.610  H20 7LV 55 
7LV H21 H21 H  0 1 N N N 1.419  77.297 -1.182 5.801  3.065  0.338  H21 7LV 56 
7LV H22 H22 H  0 1 N N N 1.277  79.846 -1.241 6.239  0.423  0.894  H22 7LV 57 
7LV H23 H23 H  0 1 N N N -0.060 79.162 -0.254 6.240  0.643  -0.853 H23 7LV 58 
7LV H24 H24 H  0 1 N N N -0.050 82.791 0.634  5.732  -3.061 -0.434 H24 7LV 59 
7LV H25 H25 H  0 1 N N N 0.238  82.186 -1.033 6.846  -1.895 -1.188 H25 7LV 60 
7LV H26 H26 H  0 1 N N N -1.101 81.504 -0.048 6.852  -2.118 0.578  H26 7LV 61 
7LV H28 H28 H  0 1 N N N 4.438  84.466 9.745  -3.674 -5.635 1.124  H28 7LV 62 
7LV H29 H29 H  0 1 N N N 5.165  82.829 9.608  -4.063 -3.927 0.809  H29 7LV 63 
7LV H30 H30 H  0 1 N N N 5.868  84.204 8.689  -3.979 -5.084 -0.541 H30 7LV 64 
# 
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 
7LV C13 N3  DOUB Y N 1  
7LV C13 C12 SING Y N 2  
7LV C11 C12 SING N N 3  
7LV C11 N2  SING N N 4  
7LV C10 N2  SING N N 5  
7LV N3  C14 SING Y N 6  
7LV C12 C19 DOUB Y N 7  
7LV N2  C9  SING N N 8  
7LV C14 C15 DOUB Y N 9  
7LV C14 C18 SING Y N 10 
7LV C19 C18 SING Y N 11 
7LV C19 N1  SING N N 12 
7LV C15 C16 SING Y N 13 
7LV C9  O   DOUB N N 14 
7LV C9  N1  SING N N 15 
7LV C18 N4  DOUB Y N 16 
7LV N1  C6  SING N N 17 
7LV C16 C17 DOUB Y N 18 
7LV N4  C17 SING Y N 19 
7LV C5  C6  SING N N 20 
7LV C5  C4  SING N N 21 
7LV C6  C7  SING N N 22 
7LV C17 C20 SING N N 23 
7LV C4  C3  SING N N 24 
7LV C7  C8  SING N N 25 
7LV C20 C21 DOUB Y N 26 
7LV C20 C25 SING Y N 27 
7LV C21 C22 SING Y N 28 
7LV C25 C24 DOUB Y N 29 
7LV C3  C8  SING N N 30 
7LV C3  C2  SING N N 31 
7LV C22 CL  SING N N 32 
7LV C22 C23 DOUB Y N 33 
7LV C24 C23 SING Y N 34 
7LV C24 CL1 SING N N 35 
7LV C2  N   SING N N 36 
7LV C23 O1  SING N N 37 
7LV C1  N   SING N N 38 
7LV N   C   SING N N 39 
7LV C1  H1  SING N N 40 
7LV C1  H2  SING N N 41 
7LV C1  H3  SING N N 42 
7LV C2  H4  SING N N 43 
7LV C2  H5  SING N N 44 
7LV C3  H6  SING N N 45 
7LV C4  H7  SING N N 46 
7LV C4  H8  SING N N 47 
7LV C5  H9  SING N N 48 
7LV C5  H10 SING N N 49 
7LV C6  H11 SING N N 50 
7LV O1  H12 SING N N 51 
7LV C7  H13 SING N N 52 
7LV C7  H14 SING N N 53 
7LV C8  H15 SING N N 54 
7LV C8  H16 SING N N 55 
7LV C21 H17 SING N N 56 
7LV C25 H18 SING N N 57 
7LV C16 H19 SING N N 58 
7LV C15 H20 SING N N 59 
7LV C13 H21 SING N N 60 
7LV C11 H22 SING N N 61 
7LV C11 H23 SING N N 62 
7LV C10 H24 SING N N 63 
7LV C10 H25 SING N N 64 
7LV C10 H26 SING N N 65 
7LV C   H28 SING N N 66 
7LV C   H29 SING N N 67 
7LV C   H30 SING N N 68 
# 
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 
7LV SMILES           ACDLabs              12.01 "CN(CC1CCC(CC1)N5c4c3nc(c2cc(c(O)c(Cl)c2)Cl)ccc3ncc4CN(C5=O)C)C"                                                                                                                    
7LV InChI            InChI                1.03  "InChI=1S/C26H29Cl2N5O2/c1-31(2)13-15-4-6-18(7-5-15)33-24-17(14-32(3)26(33)35)12-29-22-9-8-21(30-23(22)24)16-10-19(27)25(34)20(28)11-16/h8-12,15,18,34H,4-7,13-14H2,1-3H3/t15-,18-" 
7LV InChIKey         InChI                1.03  HHDFQGMZNYJMHI-RZDIXWSQSA-N                                                                                                                                                         
7LV SMILES_CANONICAL CACTVS               3.385 "CN(C)C[C@H]1CC[C@@H](CC1)N2C(=O)N(C)Cc3cnc4ccc(nc4c23)c5cc(Cl)c(O)c(Cl)c5"                                                                                                         
7LV SMILES           CACTVS               3.385 "CN(C)C[CH]1CC[CH](CC1)N2C(=O)N(C)Cc3cnc4ccc(nc4c23)c5cc(Cl)c(O)c(Cl)c5"                                                                                                            
7LV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1Cc2cnc3ccc(nc3c2N(C1=O)C4CCC(CC4)CN(C)C)c5cc(c(c(c5)Cl)O)Cl"                                                                                                                    
7LV SMILES           "OpenEye OEToolkits" 2.0.6 "CN1Cc2cnc3ccc(nc3c2N(C1=O)C4CCC(CC4)CN(C)C)c5cc(c(c(c5)Cl)O)Cl"                                                                                                                    
# 
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 
7LV "SYSTEMATIC NAME" ACDLabs              12.01 "9-(3,5-dichloro-4-hydroxyphenyl)-1-{trans-4-[(dimethylamino)methyl]cyclohexyl}-3-methyl-3,4-dihydropyrimido[5,4-c][1,5]naphthyridin-2(1H)-one" 
7LV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "9-[3,5-bis(chloranyl)-4-oxidanyl-phenyl]-1-[4-[(dimethylamino)methyl]cyclohexyl]-3-methyl-4~{H}-pyrimido[5,4-c][1,5]naphthyridin-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 
7LV "Create component" 2016-11-15 RCSB 
7LV "Initial release"  2017-11-15 RCSB 
# 
