data_LVJ
# 
_chem_comp.id                                    LVJ 
_chem_comp.name                                  "2-[[2,6-bis(chloranyl)-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]amino]-1-methyl-6-(2-methyl-2-oxidanyl-propoxy)-N-[2,2,2-tris(fluoranyl)ethyl]benzimidazole-5-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H32 Cl2 F3 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-27 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        618.475 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LVJ 
_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        4BPM 
_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 
LVJ O3   O3   O  0 1 N N N -12.285 14.244 49.391 -7.076  1.809  -2.369 O3   LVJ 1  
LVJ C22  C22  C  0 1 N N N -11.144 14.364 48.968 -7.250  0.833  -1.670 C22  LVJ 2  
LVJ C23  C23  C  0 1 N N N -10.838 14.477 47.475 -8.436  -0.066 -1.912 C23  LVJ 3  
LVJ C26  C26  C  0 1 N N N -12.081 14.956 46.727 -9.253  0.473  -3.087 C26  LVJ 4  
LVJ C25  C25  C  0 1 N N N -9.704  15.476 47.251 -7.947  -1.479 -2.236 C25  LVJ 5  
LVJ C24  C24  C  0 1 N N N -10.417 13.114 46.927 -9.311  -0.104 -0.657 C24  LVJ 6  
LVJ N4   N4   N  0 1 N N N -10.079 14.406 49.771 -6.380  0.549  -0.680 N4   LVJ 7  
LVJ C21  C21  C  0 1 N N N -10.194 14.360 51.221 -5.225  1.420  -0.449 C21  LVJ 8  
LVJ C19  C19  C  0 1 Y N N -9.411  15.451 51.910 -4.417  0.886  0.706  C19  LVJ 9  
LVJ C18  C18  C  0 1 Y N N -8.216  15.188 52.569 -4.552  1.448  1.962  C18  LVJ 10 
LVJ C17  C17  C  0 1 Y N N -7.471  16.206 53.133 -3.812  0.962  3.024  C17  LVJ 11 
LVJ C16  C16  C  0 1 Y N N -7.909  17.515 53.045 -2.935  -0.090 2.834  C16  LVJ 12 
LVJ CL   CL   CL 0 0 N N N -6.920  18.769 53.723 -2.007  -0.700 4.168  CL   LVJ 13 
LVJ C20  C20  C  0 1 Y N N -9.844  16.771 51.854 -3.546  -0.170 0.509  C20  LVJ 14 
LVJ CL1  CL1  CL 0 0 N N N -11.354 17.122 51.100 -3.384  -0.880 -1.067 CL1  LVJ 15 
LVJ C15  C15  C  0 1 Y N N -9.105  17.852 52.411 -2.797  -0.658 1.573  C15  LVJ 16 
LVJ N3   N3   N  0 1 N N N -9.539  19.207 52.333 -1.911  -1.722 1.377  N3   LVJ 17 
LVJ C1   C1   C  0 1 Y N N -9.723  19.839 51.143 -0.603  -1.473 1.014  C1   LVJ 18 
LVJ N1   N1   N  0 1 Y N N -9.584  19.341 49.935 -0.063  -0.285 0.920  N1   LVJ 19 
LVJ C2   C2   C  0 1 Y N N -9.897  20.400 49.082 1.239   -0.405 0.540  C2   LVJ 20 
LVJ C11  C11  C  0 1 Y N N -10.221 21.539 49.813 1.502   -1.781 0.396  C11  LVJ 21 
LVJ N    N    N  0 1 Y N N -10.112 21.177 51.152 0.323   -2.431 0.707  N    LVJ 22 
LVJ C    C    C  0 1 N N N -10.377 22.074 52.275 0.104   -3.880 0.704  C    LVJ 23 
LVJ C10  C10  C  0 1 Y N N -10.566 22.735 49.202 2.762   -2.216 0.012  C10  LVJ 24 
LVJ C5   C5   C  0 1 Y N N -10.583 22.757 47.817 3.766   -1.297 -0.229 C5   LVJ 25 
LVJ O    O    O  0 1 N N N -10.883 23.893 47.115 4.999   -1.725 -0.604 O    LVJ 26 
LVJ C6   C6   C  0 1 N N N -11.753 24.855 47.727 5.187   -3.136 -0.729 C6   LVJ 27 
LVJ C7   C7   C  0 1 N N N -11.503 26.113 46.861 6.627   -3.424 -1.157 C7   LVJ 28 
LVJ O1   O1   O  0 1 N N N -12.056 25.938 45.543 6.885   -2.796 -2.414 O1   LVJ 29 
LVJ C9   C9   C  0 1 N N N -10.001 26.308 46.713 7.591   -2.872 -0.104 C9   LVJ 30 
LVJ C8   C8   C  0 1 N N N -12.149 27.346 47.474 6.828   -4.934 -1.291 C8   LVJ 31 
LVJ C4   C4   C  0 1 Y N N -10.278 21.625 47.043 3.514   0.078  -0.088 C4   LVJ 32 
LVJ C3   C3   C  0 1 Y N N -9.924  20.438 47.691 2.250   0.520  0.297  C3   LVJ 33 
LVJ C12  C12  C  0 1 N N N -10.336 21.559 45.549 4.588   1.054  -0.347 C12  LVJ 34 
LVJ O2   O2   O  0 1 N N N -9.799  20.637 44.941 5.692   0.668  -0.683 O2   LVJ 35 
LVJ N2   N2   N  0 1 N N N -11.003 22.531 44.921 4.347   2.373  -0.212 N2   LVJ 36 
LVJ C13  C13  C  0 1 N N N -11.231 22.555 43.485 5.414   3.342  -0.469 C13  LVJ 37 
LVJ C14  C14  C  0 1 N N N -9.935  23.060 42.710 4.881   4.759  -0.245 C14  LVJ 38 
LVJ F    F    F  0 1 N N N -10.079 22.981 41.392 4.443   4.889  1.077  F    LVJ 39 
LVJ F1   F1   F  0 1 N N N -8.857  22.350 43.017 5.900   5.685  -0.491 F1   LVJ 40 
LVJ F2   F2   F  0 1 N N N -9.647  24.328 42.984 3.813   4.999  -1.117 F2   LVJ 41 
LVJ H4   H4   H  0 1 N N N -9.169  14.471 49.362 -6.520  -0.231 -0.121 H4   LVJ 42 
LVJ H261 H261 H  0 0 N N N -11.856 15.036 45.653 -8.630  0.501  -3.981 H261 LVJ 43 
LVJ H262 H262 H  0 0 N N N -12.899 14.236 46.877 -10.110 -0.177 -3.262 H262 LVJ 44 
LVJ H263 H263 H  0 0 N N N -12.384 15.941 47.112 -9.601  1.480  -2.856 H263 LVJ 45 
LVJ H251 H251 H  0 0 N N N -9.489  15.552 46.175 -7.364  -1.863 -1.398 H251 LVJ 46 
LVJ H252 H252 H  0 0 N N N -10.003 16.462 47.636 -8.804  -2.129 -2.411 H252 LVJ 47 
LVJ H253 H253 H  0 0 N N N -8.803  15.133 47.781 -7.323  -1.451 -3.130 H253 LVJ 48 
LVJ H241 H241 H  0 0 N N N -10.198 13.202 45.853 -9.659  0.902  -0.426 H241 LVJ 49 
LVJ H242 H242 H  0 0 N N N -9.517  12.768 47.457 -10.168 -0.754 -0.832 H242 LVJ 50 
LVJ H243 H243 H  0 0 N N N -11.232 12.391 47.077 -8.729  -0.488 0.180  H243 LVJ 51 
LVJ H211 H211 H  0 0 N N N -11.255 14.465 51.492 -4.605  1.446  -1.345 H211 LVJ 52 
LVJ H212 H212 H  0 0 N N N -9.821  13.386 51.571 -5.570  2.427  -0.216 H212 LVJ 53 
LVJ H18  H18  H  0 1 N N N -7.863  14.170 52.642 -5.236  2.270  2.113  H18  LVJ 54 
LVJ H17  H17  H  0 1 N N N -6.546  15.979 53.643 -3.919  1.405  4.003  H17  LVJ 55 
LVJ H3   H3   H  0 1 N N N -9.714  19.709 53.180 -2.216  -2.636 1.495  H3   LVJ 56 
LVJ HA   HA   H  0 1 N N N -9.674  19.558 47.117 2.055   1.577  0.406  HA   LVJ 57 
LVJ H10  H10  H  0 1 N N N -10.811 23.613 49.782 2.959   -3.272 -0.097 H10  LVJ 58 
LVJ HC1  HC1  H  0 1 N N N -10.664 23.065 51.894 -0.231  -4.195 -0.284 HC1  LVJ 59 
LVJ HC2  HC2  H  0 1 N N N -11.196 21.665 52.885 1.036   -4.389 0.950  HC2  LVJ 60 
LVJ HC3  HC3  H  0 1 N N N -9.471  22.167 52.892 -0.655  -4.134 1.444  HC3  LVJ 61 
LVJ H61C H61C H  0 0 N N N -12.804 24.535 47.673 4.990   -3.615 0.230  H61C LVJ 62 
LVJ H62C H62C H  0 0 N N N -11.478 25.032 48.777 4.500   -3.529 -1.479 H62C LVJ 63 
LVJ H1   H1   H  0 1 N N N -11.894 26.718 45.025 6.310   -3.097 -3.130 H1   LVJ 64 
LVJ H91C H91C H  0 0 N N N -9.805  27.200 46.099 7.394   -3.351 0.855  H91C LVJ 65 
LVJ H92C H92C H  0 0 N N N -9.549  26.441 47.707 8.618   -3.077 -0.409 H92C LVJ 66 
LVJ H93C H93C H  0 0 N N N -9.563  25.424 46.226 7.448   -1.796 -0.009 H93C LVJ 67 
LVJ H81C H81C H  0 0 N N N -11.952 28.220 46.835 6.141   -5.327 -2.041 H81C LVJ 68 
LVJ H82C H82C H  0 0 N N N -13.235 27.189 47.556 7.854   -5.139 -1.595 H82C LVJ 69 
LVJ H83C H83C H  0 0 N N N -11.727 27.522 48.475 6.631   -5.413 -0.332 H83C LVJ 70 
LVJ H2   H2   H  0 1 N N N -11.366 23.285 45.469 3.467   2.680  0.056  H2   LVJ 71 
LVJ H131 H131 H  0 0 N N N -11.482 21.540 43.144 6.246   3.156  0.210  H131 LVJ 72 
LVJ H132 H132 H  0 0 N N N -12.069 23.233 43.265 5.756   3.242  -1.499 H132 LVJ 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 
LVJ O3  C22  DOUB N N 1  
LVJ C22 C23  SING N N 2  
LVJ C22 N4   SING N N 3  
LVJ C23 C26  SING N N 4  
LVJ C23 C25  SING N N 5  
LVJ C23 C24  SING N N 6  
LVJ N4  C21  SING N N 7  
LVJ C21 C19  SING N N 8  
LVJ C19 C18  SING Y N 9  
LVJ C19 C20  DOUB Y N 10 
LVJ C18 C17  DOUB Y N 11 
LVJ C17 C16  SING Y N 12 
LVJ C16 CL   SING N N 13 
LVJ C16 C15  DOUB Y N 14 
LVJ C20 CL1  SING N N 15 
LVJ C20 C15  SING Y N 16 
LVJ C15 N3   SING N N 17 
LVJ N3  C1   SING N N 18 
LVJ C1  N1   DOUB Y N 19 
LVJ C1  N    SING Y N 20 
LVJ N1  C2   SING Y N 21 
LVJ C2  C11  SING Y N 22 
LVJ C2  C3   DOUB Y N 23 
LVJ C11 N    SING Y N 24 
LVJ C11 C10  DOUB Y N 25 
LVJ N   C    SING N N 26 
LVJ C10 C5   SING Y N 27 
LVJ C5  O    SING N N 28 
LVJ C5  C4   DOUB Y N 29 
LVJ O   C6   SING N N 30 
LVJ C6  C7   SING N N 31 
LVJ C7  O1   SING N N 32 
LVJ C7  C9   SING N N 33 
LVJ C7  C8   SING N N 34 
LVJ C4  C3   SING Y N 35 
LVJ C4  C12  SING N N 36 
LVJ C12 O2   DOUB N N 37 
LVJ C12 N2   SING N N 38 
LVJ N2  C13  SING N N 39 
LVJ C14 F    SING N N 40 
LVJ C14 F1   SING N N 41 
LVJ C14 F2   SING N N 42 
LVJ N4  H4   SING N N 43 
LVJ C26 H261 SING N N 44 
LVJ C26 H262 SING N N 45 
LVJ C26 H263 SING N N 46 
LVJ C25 H251 SING N N 47 
LVJ C25 H252 SING N N 48 
LVJ C25 H253 SING N N 49 
LVJ C24 H241 SING N N 50 
LVJ C24 H242 SING N N 51 
LVJ C24 H243 SING N N 52 
LVJ C21 H211 SING N N 53 
LVJ C21 H212 SING N N 54 
LVJ C18 H18  SING N N 55 
LVJ C17 H17  SING N N 56 
LVJ N3  H3   SING N N 57 
LVJ C3  HA   SING N N 58 
LVJ C10 H10  SING N N 59 
LVJ C   HC1  SING N N 60 
LVJ C   HC2  SING N N 61 
LVJ C   HC3  SING N N 62 
LVJ C6  H61C SING N N 63 
LVJ C6  H62C SING N N 64 
LVJ O1  H1   SING N N 65 
LVJ C9  H91C SING N N 66 
LVJ C9  H92C SING N N 67 
LVJ C9  H93C SING N N 68 
LVJ C8  H81C SING N N 69 
LVJ C8  H82C SING N N 70 
LVJ C8  H83C SING N N 71 
LVJ N2  H2   SING N N 72 
LVJ C13 H131 SING N N 73 
LVJ C13 H132 SING N N 74 
LVJ C13 C14  SING N N 75 
# 
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 
LVJ SMILES           ACDLabs              12.01 "FC(F)(F)CNC(=O)c2cc3nc(Nc1c(Cl)c(ccc1Cl)CNC(=O)C(C)(C)C)n(c3cc2OCC(O)(C)C)C"                                                                                                                              
LVJ InChI            InChI                1.03  "InChI=1S/C27H32Cl2F3N5O4/c1-25(2,3)23(39)33-11-14-7-8-16(28)21(20(14)29)36-24-35-17-9-15(22(38)34-12-27(30,31)32)19(10-18(17)37(24)6)41-13-26(4,5)40/h7-10,40H,11-13H2,1-6H3,(H,33,39)(H,34,38)(H,35,36)" 
LVJ InChIKey         InChI                1.03  CHFOASGROVVRSK-UHFFFAOYSA-N                                                                                                                                                                                
LVJ SMILES_CANONICAL CACTVS               3.385 "Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc3cc(C(=O)NCC(F)(F)F)c(OCC(C)(C)O)cc13"                                                                                                                            
LVJ SMILES           CACTVS               3.385 "Cn1c(Nc2c(Cl)ccc(CNC(=O)C(C)(C)C)c2Cl)nc3cc(C(=O)NCC(F)(F)F)c(OCC(C)(C)O)cc13"                                                                                                                            
LVJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)C(=O)NCc1ccc(c(c1Cl)Nc2nc3cc(c(cc3n2C)OCC(C)(C)O)C(=O)NCC(F)(F)F)Cl"                                                                                                                              
LVJ SMILES           "OpenEye OEToolkits" 1.9.2 "CC(C)(C)C(=O)NCc1ccc(c(c1Cl)Nc2nc3cc(c(cc3n2C)OCC(C)(C)O)C(=O)NCC(F)(F)F)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 
LVJ "SYSTEMATIC NAME" ACDLabs              12.01 "2-[(2,6-dichloro-3-{[(2,2-dimethylpropanoyl)amino]methyl}phenyl)amino]-6-(2-hydroxy-2-methylpropoxy)-1-methyl-N-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide"         
LVJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-[[2,6-bis(chloranyl)-3-[(2,2-dimethylpropanoylamino)methyl]phenyl]amino]-1-methyl-6-(2-methyl-2-oxidanyl-propoxy)-N-[2,2,2-tris(fluoranyl)ethyl]benzimidazole-5-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LVJ "Create component"  2013-05-27 EBI  
LVJ "Initial release"   2014-04-16 RCSB 
LVJ "Modify descriptor" 2014-09-05 RCSB 
# 
