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 #