data_48L # _chem_comp.id 48L _chem_comp.name "4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H29 Br Cl F N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-28 _chem_comp.pdbx_modified_date 2016-01-22 _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 643.931 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 48L _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 2N0W _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 48L N N N 0 1 N N N -0.515 12.102 -10.966 -0.825 0.736 -2.208 N 48L 1 48L CG1 CG1 C 0 1 Y N N 2.698 13.014 -10.651 1.462 -1.135 -0.444 CG1 48L 2 48L CG2 CG2 C 0 1 Y N N 1.108 10.911 -9.398 1.599 0.959 -1.979 CG2 48L 3 48L CG3 CG3 C 0 1 Y N N -0.897 13.195 -13.092 -2.905 0.499 -0.965 CG3 48L 4 48L CD1 CD1 C 0 1 Y N N 2.918 12.551 -11.954 2.578 -1.944 -0.559 CD1 48L 5 48L CD2 CD2 C 0 1 Y N N 3.786 13.142 -9.787 1.336 -0.282 0.637 CD2 48L 6 48L CD3 CD3 C 0 1 Y N N 1.469 9.974 -10.371 1.374 1.970 -1.066 CD3 48L 7 48L CD4 CD4 C 0 1 Y N N 1.428 10.652 -8.061 2.869 0.764 -2.497 CD4 48L 8 48L CD5 CD5 C 0 1 Y N N -1.992 12.381 -13.414 -3.899 0.680 -1.928 CD5 48L 9 48L CD6 CD6 C 0 1 Y N N -0.347 14.000 -14.105 -3.199 0.717 0.388 CD6 48L 10 48L CE1 CE1 C 0 1 Y N N 4.205 12.220 -12.380 3.567 -1.900 0.405 CE1 48L 11 48L CE2 CE2 C 0 1 Y N N 5.071 12.820 -10.214 2.325 -0.236 1.601 CE2 48L 12 48L CE3 CE3 C 0 1 Y N N 2.071 9.469 -7.698 3.911 1.584 -2.099 CE3 48L 13 48L CE4 CE4 C 0 1 Y N N 2.134 8.805 -10.009 2.416 2.789 -0.669 CE4 48L 14 48L CE5 CE5 C 0 1 Y N N -2.591 12.453 -14.669 -5.163 1.072 -1.547 CE5 48L 15 48L CE6 CE6 C 0 1 Y N N -0.971 14.088 -15.350 -4.473 1.111 0.760 CE6 48L 16 48L CZ1 CZ1 C 0 1 Y N N 5.280 12.358 -11.507 3.441 -1.046 1.486 CZ1 48L 17 48L CZ2 CZ2 C 0 1 Y N N 2.425 8.539 -8.673 3.684 2.596 -1.185 CZ2 48L 18 48L CZ3 CZ3 C 0 1 Y N N -2.101 13.330 -15.625 -5.454 1.289 -0.205 CZ3 48L 19 48L CL CL CL 0 0 N N N 6.881 11.952 -12.014 4.683 -0.990 2.698 CL 48L 20 48L CM1 CM1 C 0 1 N N N -3.145 14.654 -17.395 -7.664 1.840 -0.881 CM1 48L 21 48L CM2 CM2 C 0 1 N N N 2.299 13.783 -15.719 -1.678 -0.138 3.581 CM2 48L 22 48L CM3 CM3 C 0 1 N N N 2.995 15.672 -14.195 -2.621 2.128 3.115 CM3 48L 23 48L C1 C1 C 0 1 N N N -1.493 18.207 -12.889 0.650 -4.764 -0.497 C1 48L 24 48L N1 N1 N 0 1 N N N -2.601 17.479 -13.101 -0.254 -5.666 -0.114 N1 48L 25 48L O1 O1 O 0 1 N N N -1.469 19.347 -13.314 1.597 -5.137 -1.157 O1 48L 26 48L C2 C2 C 0 1 N N N -2.831 16.136 -12.555 -1.484 -5.352 0.600 C2 48L 27 48L N2 N2 N 0 1 N N N -0.493 16.164 -11.665 -0.798 -3.030 0.371 N2 48L 28 48L C3 C3 C 0 1 N N N -1.903 15.827 -11.366 -1.367 -4.005 1.316 C3 48L 29 48L N3 N3 N 0 1 N N N 0.516 14.112 -11.147 -0.947 -1.068 -0.885 N3 48L 30 48L O3 O3 O 0 1 N N N -2.707 13.384 -16.858 -6.702 1.676 0.163 O3 48L 31 48L C4 C4 C 0 1 N N N -0.329 17.573 -12.127 0.546 -3.302 -0.156 C4 48L 32 48L C5 C5 C 0 1 N N N 0.585 15.460 -11.220 -1.485 -1.932 -0.002 C5 48L 33 48L O5 O5 O 0 1 N N N 1.590 16.054 -10.871 -2.590 -1.721 0.459 O5 48L 34 48L C6 C6 C 0 1 N N N -0.372 13.147 -11.691 -1.550 0.072 -1.369 C6 48L 35 48L O6 O6 O 0 1 N N N 0.870 14.620 -13.902 -2.238 0.543 1.331 O6 48L 36 48L C7 C7 C 0 1 N N S 0.382 12.202 -9.779 0.466 0.063 -2.407 C7 48L 37 48L C8 C8 C 0 1 N N R 1.305 13.399 -10.142 0.387 -1.179 -1.498 C8 48L 38 48L C9 C9 C 0 1 N N N 1.814 15.014 -14.925 -2.641 0.656 2.697 C9 48L 39 48L BR BR BR 0 0 N N N 2.656 7.569 -11.352 2.106 4.174 0.581 BR 48L 40 48L F F F 0 1 N N N 1.121 11.541 -7.098 3.091 -0.225 -3.390 F 48L 41 48L HD1 HD1 H 0 1 N N N 2.085 12.449 -12.634 2.675 -2.611 -1.403 HD1 48L 42 48L HD2 HD2 H 0 1 N N N 3.630 13.494 -8.778 0.465 0.350 0.727 HD2 48L 43 48L HD3 HD3 H 0 1 N N N 1.231 10.158 -11.408 0.384 2.122 -0.662 HD3 48L 44 48L HD5 HD5 H 0 1 N N N -2.376 11.689 -12.679 -3.677 0.513 -2.972 HD5 48L 45 48L HE1 HE1 H 0 1 N N N 4.366 11.858 -13.385 4.438 -2.532 0.314 HE1 48L 46 48L HE2 HE2 H 0 1 N N N 5.907 12.930 -9.539 2.226 0.431 2.445 HE2 48L 47 48L HE3 HE3 H 0 1 N N N 2.295 9.274 -6.660 4.902 1.433 -2.502 HE3 48L 48 48L HE5 HE5 H 0 1 N N N -3.439 11.825 -14.898 -5.931 1.212 -2.294 HE5 48L 49 48L HE6 HE6 H 0 1 N N N -0.572 14.750 -16.104 -4.703 1.280 1.801 HE6 48L 50 48L HZ2 HZ2 H 0 1 N N N 2.920 7.620 -8.396 4.497 3.235 -0.874 HZ2 48L 51 48L HM11 HM11 H 0 0 N N N -3.603 14.497 -18.383 -8.616 2.151 -0.452 HM11 48L 52 48L HM12 HM12 H 0 0 N N N -3.884 15.104 -16.716 -7.315 2.601 -1.580 HM12 48L 53 48L HM13 HM13 H 0 0 N N N -2.281 15.328 -17.494 -7.794 0.895 -1.408 HM13 48L 54 48L HM21 HM21 H 0 0 N N N 1.446 13.321 -16.237 -1.985 -0.052 4.623 HM21 48L 55 48L HM22 HM22 H 0 0 N N N 3.050 14.097 -16.459 -1.692 -1.187 3.283 HM22 48L 56 48L HM23 HM23 H 0 0 N N N 2.747 13.054 -15.028 -0.669 0.258 3.466 HM23 48L 57 48L HM31 HM31 H 0 0 N N N 2.638 16.547 -13.633 -1.612 2.524 3.000 HM31 48L 58 48L HM32 HM32 H 0 0 N N N 3.445 14.948 -13.499 -3.308 2.693 2.485 HM32 48L 59 48L HM33 HM33 H 0 0 N N N 3.749 15.991 -14.930 -2.929 2.214 4.157 HM33 48L 60 48L HN1 HN1 H 0 1 N N N -3.319 17.879 -13.670 -0.080 -6.597 -0.326 HN1 48L 61 48L H21 H21 H 0 1 N N N -3.876 16.064 -12.218 -2.310 -5.311 -0.110 H21 48L 62 48L H22 H22 H 0 1 N N N -2.650 15.395 -13.348 -1.682 -6.134 1.334 H22 48L 63 48L H31 H31 H 0 1 N N N -2.232 16.414 -10.496 -2.354 -3.673 1.638 H31 48L 64 48L H32 H32 H 0 1 N N N -1.970 14.754 -11.132 -0.712 -4.104 2.181 H32 48L 65 48L H41 H41 H 0 1 N N N 0.551 17.603 -12.786 1.286 -3.052 0.605 H41 48L 66 48L H42 H42 H 0 1 N N N -0.142 18.192 -11.237 0.722 -2.705 -1.050 H42 48L 67 48L H7 H7 H 0 1 N N N -0.227 12.508 -8.916 0.586 -0.232 -3.450 H7 48L 68 48L H8 H8 H 0 1 N N N 1.420 14.031 -9.249 0.464 -2.094 -2.086 H8 48L 69 48L H9 H9 H 0 1 N N N 1.360 15.739 -15.616 -3.650 0.259 2.812 H9 48L 70 # 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 48L N C6 DOUB N N 1 48L N C7 SING N N 2 48L CG1 CD1 DOUB Y N 3 48L CG1 CD2 SING Y N 4 48L CG1 C8 SING N N 5 48L CG2 CD3 DOUB Y N 6 48L CG2 CD4 SING Y N 7 48L CG2 C7 SING N N 8 48L CG3 CD5 DOUB Y N 9 48L CG3 CD6 SING Y N 10 48L CG3 C6 SING N N 11 48L CD1 CE1 SING Y N 12 48L CD2 CE2 DOUB Y N 13 48L CD3 CE4 SING Y N 14 48L CD4 CE3 DOUB Y N 15 48L CD4 F SING N N 16 48L CD5 CE5 SING Y N 17 48L CD6 CE6 DOUB Y N 18 48L CD6 O6 SING N N 19 48L CE1 CZ1 DOUB Y N 20 48L CE2 CZ1 SING Y N 21 48L CE3 CZ2 SING Y N 22 48L CE4 CZ2 DOUB Y N 23 48L CE5 CZ3 DOUB Y N 24 48L CE6 CZ3 SING Y N 25 48L CZ3 O3 SING N N 26 48L CM1 O3 SING N N 27 48L CM2 C9 SING N N 28 48L CM3 C9 SING N N 29 48L C1 N1 SING N N 30 48L C1 O1 DOUB N N 31 48L C1 C4 SING N N 32 48L N1 C2 SING N N 33 48L C2 C3 SING N N 34 48L N2 C3 SING N N 35 48L N2 C4 SING N N 36 48L N2 C5 SING N N 37 48L N3 C5 SING N N 38 48L N3 C6 SING N N 39 48L N3 C8 SING N N 40 48L C5 O5 DOUB N N 41 48L O6 C9 SING N N 42 48L C7 C8 SING N N 43 48L CZ1 CL SING N N 44 48L CE4 BR SING N N 45 48L CD1 HD1 SING N N 46 48L CD2 HD2 SING N N 47 48L CD3 HD3 SING N N 48 48L CD5 HD5 SING N N 49 48L CE1 HE1 SING N N 50 48L CE2 HE2 SING N N 51 48L CE3 HE3 SING N N 52 48L CE5 HE5 SING N N 53 48L CE6 HE6 SING N N 54 48L CZ2 HZ2 SING N N 55 48L CM1 HM11 SING N N 56 48L CM1 HM12 SING N N 57 48L CM1 HM13 SING N N 58 48L CM2 HM21 SING N N 59 48L CM2 HM22 SING N N 60 48L CM2 HM23 SING N N 61 48L CM3 HM31 SING N N 62 48L CM3 HM32 SING N N 63 48L CM3 HM33 SING N N 64 48L N1 HN1 SING N N 65 48L C2 H21 SING N N 66 48L C2 H22 SING N N 67 48L C3 H31 SING N N 68 48L C3 H32 SING N N 69 48L C4 H41 SING N N 70 48L C4 H42 SING N N 71 48L C7 H7 SING N N 72 48L C8 H8 SING N N 73 48L C9 H9 SING N N 74 # 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 48L SMILES ACDLabs 12.01 "N4=C(c1ccc(cc1OC(C)C)OC)N(C(N2CCNC(=O)C2)=O)C(c3ccc(cc3)Cl)C4c5cc(ccc5F)Br" 48L InChI InChI 1.03 "InChI=1S/C30H29BrClFN4O4/c1-17(2)41-25-15-21(40-3)9-10-22(25)29-35-27(23-14-19(31)6-11-24(23)33)28(18-4-7-20(32)8-5-18)37(29)30(39)36-13-12-34-26(38)16-36/h4-11,14-15,17,27-28H,12-13,16H2,1-3H3,(H,34,38)/t27-,28+/m0/s1" 48L InChIKey InChI 1.03 HYPWYUYQMBEAQR-WUFINQPMSA-N 48L SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c(OC(C)C)c1)C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F" 48L SMILES CACTVS 3.385 "COc1ccc(c(OC(C)C)c1)C2=N[CH]([CH](N2C(=O)N3CCNC(=O)C3)c4ccc(Cl)cc4)c5cc(Br)ccc5F" 48L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC" 48L SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cc(ccc5F)Br)OC" # 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 48L "SYSTEMATIC NAME" ACDLabs 12.01 "4-({(4S,5R)-4-(5-bromo-2-fluorophenyl)-5-(4-chlorophenyl)-2-[4-methoxy-2-(propan-2-yloxy)phenyl]-4,5-dihydro-1H-imidazol-1-yl}carbonyl)piperazin-2-one" 48L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[(4S,5R)-4-(5-bromanyl-2-fluoranyl-phenyl)-5-(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-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 48L "Create component" 2015-03-28 RCSB 48L "Initial release" 2016-01-27 RCSB #