data_44Z # _chem_comp.id 44Z _chem_comp.name "4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-(4-methoxy-2-propan-2-yloxy-phenyl)-4,5-dihydroimidazol-1-yl]carbonyl]piperazin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H33 Cl N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-15 _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 577.071 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 44Z _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 2N06 _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 44Z N N N 0 1 N N N 2.558 10.199 -12.443 0.716 -1.786 -1.655 N 44Z 1 44Z C1 C1 C 0 1 N N N -0.550 16.083 -12.153 -1.176 3.966 -1.569 C1 44Z 2 44Z O1 O1 O 0 1 N N N -0.845 17.233 -12.421 -2.165 4.102 -2.257 O1 44Z 3 44Z N1 N1 N 0 1 N N N -1.544 15.213 -11.918 -0.375 5.017 -1.390 N1 44Z 4 44Z C2 C2 C 0 1 N N N -1.331 13.791 -11.634 0.886 4.982 -0.663 C2 44Z 5 44Z C3 C3 C 0 1 N N N -0.036 13.265 -12.279 0.922 3.796 0.303 C3 44Z 6 44Z N2 N2 N 0 1 N N N 1.140 14.111 -11.969 0.460 2.600 -0.422 N2 44Z 7 44Z C4 C4 C 0 1 N N N 0.893 15.583 -12.068 -0.912 2.620 -0.950 C4 44Z 8 44Z C5 C5 C 0 1 N N N 2.344 13.650 -11.528 1.262 1.530 -0.593 C5 44Z 9 44Z O5 O5 O 0 1 N N N 3.057 14.375 -10.856 2.444 1.607 -0.323 O5 44Z 10 44Z N3 N3 N 0 1 N N N 2.716 12.376 -11.789 0.752 0.375 -1.065 N3 44Z 11 44Z C6 C6 C 0 1 N N N 2.385 11.422 -12.786 1.427 -0.821 -1.171 C6 44Z 12 44Z C7 C7 C 0 1 N N S 3.140 10.131 -11.074 -0.641 -1.314 -1.958 C7 44Z 13 44Z C8 C8 C 0 1 N N R 3.479 11.630 -10.783 -0.622 0.174 -1.554 C8 44Z 14 44Z CG1 CG1 C 0 1 Y N N 4.981 11.910 -10.806 -1.621 0.439 -0.457 CG1 44Z 15 44Z CD1 CD1 C 0 1 Y N N 5.664 12.198 -11.991 -1.343 0.047 0.840 CD1 44Z 16 44Z CE1 CE1 C 0 1 Y N N 7.060 12.243 -11.994 -2.259 0.290 1.846 CE1 44Z 17 44Z CZ1 CZ1 C 0 1 Y N N 7.774 11.955 -10.829 -3.453 0.925 1.556 CZ1 44Z 18 44Z CL CL CL 0 0 N N N 9.499 11.881 -10.884 -4.603 1.231 2.820 CL 44Z 19 44Z CE2 CE2 C 0 1 Y N N 7.093 11.657 -9.648 -3.730 1.318 0.259 CE2 44Z 20 44Z CD2 CD2 C 0 1 Y N N 5.710 11.668 -9.643 -2.811 1.079 -0.746 CD2 44Z 21 44Z CG2 CG2 C 0 1 Y N N 4.333 9.177 -10.899 -1.658 -2.069 -1.142 CG2 44Z 22 44Z CD3 CD3 C 0 1 Y N N 5.369 9.142 -11.834 -1.382 -2.398 0.173 CD3 44Z 23 44Z CE3 CE3 C 0 1 Y N N 6.595 8.573 -11.502 -2.312 -3.091 0.925 CE3 44Z 24 44Z CZ2 CZ2 C 0 1 Y N N 6.764 7.926 -10.276 -3.521 -3.456 0.364 CZ2 44Z 25 44Z CE4 CE4 C 0 1 Y N N 5.691 7.829 -9.398 -3.801 -3.127 -0.954 CE4 44Z 26 44Z O4 O4 O 0 1 N N N 5.765 7.175 -8.182 -4.989 -3.486 -1.508 O4 44Z 27 44Z CD4 CD4 C 0 1 Y N N 4.503 8.471 -9.705 -2.867 -2.428 -1.705 CD4 44Z 28 44Z CG3 CG3 C 0 1 Y N N 1.905 11.784 -14.153 2.838 -0.986 -0.768 CG3 44Z 29 44Z CD5 CD5 C 0 1 Y N N 1.104 10.850 -14.817 3.784 -1.431 -1.694 CD5 44Z 30 44Z CE5 CE5 C 0 1 Y N N 0.626 11.101 -16.097 5.099 -1.584 -1.315 CE5 44Z 31 44Z CZ3 CZ3 C 0 1 Y N N 0.903 12.309 -16.732 5.489 -1.297 -0.012 CZ3 44Z 32 44Z CE6 CE6 C 0 1 Y N N 1.694 13.245 -16.086 4.557 -0.854 0.915 CE6 44Z 33 44Z CD6 CD6 C 0 1 Y N N 2.235 12.977 -14.824 3.234 -0.692 0.543 CD6 44Z 34 44Z O6 O6 O 0 1 N N N 3.182 13.833 -14.296 2.321 -0.259 1.449 O6 44Z 35 44Z C9 C9 C 0 1 N N N 4.035 14.666 -15.121 2.773 -0.083 2.793 C9 44Z 36 44Z CM2 CM2 C 0 1 N N N 3.552 16.125 -15.036 1.872 0.927 3.507 CM2 44Z 37 44Z CM3 CM3 C 0 1 N N N 5.470 14.519 -14.609 2.719 -1.424 3.529 CM3 44Z 38 44Z O3 O3 O 0 1 N N N 0.485 12.597 -18.016 6.788 -1.451 0.354 O3 44Z 39 44Z CM1 CM1 C 0 1 N N N -0.306 11.678 -18.806 7.695 -1.911 -0.650 CM1 44Z 40 44Z CM4 CM4 C 0 1 N N N 6.836 6.269 -7.838 -5.904 -4.200 -0.674 CM4 44Z 41 44Z H1 H1 H 0 1 N N N -2.484 15.554 -11.938 -0.652 5.865 -1.772 H1 44Z 42 44Z H21 H21 H 0 1 N N N -2.183 13.218 -12.028 1.707 4.893 -1.373 H21 44Z 43 44Z H22 H22 H 0 1 N N N -1.268 13.651 -10.545 1.000 5.907 -0.098 H22 44Z 44 44Z H32 H32 H 0 1 N N N -0.172 13.237 -13.370 1.942 3.641 0.656 H32 44Z 45 44Z H31 H31 H 0 1 N N N 0.154 12.247 -11.907 0.264 3.990 1.150 H31 44Z 46 44Z H42 H42 H 0 1 N N N 1.412 15.938 -12.970 -1.619 2.447 -0.138 H42 44Z 47 44Z H41 H41 H 0 1 N N N 1.344 16.047 -11.179 -1.024 1.843 -1.706 H41 44Z 48 44Z H7 H7 H 0 1 N N N 2.352 9.823 -10.371 -0.854 -1.419 -3.022 H7 44Z 49 44Z H8 H8 H 0 1 N N N 3.095 11.876 -9.782 -0.820 0.809 -2.417 H8 44Z 50 44Z HD1 HD1 H 0 1 N N N 5.114 12.385 -12.901 -0.411 -0.449 1.066 HD1 44Z 51 44Z HE1 HE1 H 0 1 N N N 7.589 12.501 -12.900 -2.042 -0.017 2.859 HE1 44Z 52 44Z HE2 HE2 H 0 1 N N N 7.640 11.420 -8.747 -4.662 1.813 0.032 HE2 44Z 53 44Z HD2 HD2 H 0 1 N N N 5.184 11.485 -8.718 -3.026 1.389 -1.758 HD2 44Z 54 44Z HD3 HD3 H 0 1 N N N 5.219 9.558 -12.819 -0.437 -2.114 0.613 HD3 44Z 55 44Z HE3 HE3 H 0 1 N N N 7.420 8.632 -12.196 -2.094 -3.347 1.951 HE3 44Z 56 44Z HZ2 HZ2 H 0 1 N N N 7.722 7.504 -10.012 -4.247 -3.998 0.952 HZ2 44Z 57 44Z HD4 HD4 H 0 1 N N N 3.685 8.425 -9.002 -3.084 -2.166 -2.730 HD4 44Z 58 44Z HD5 HD5 H 0 1 N N N 0.853 9.920 -14.328 3.484 -1.656 -2.707 HD5 44Z 59 44Z HE5 HE5 H 0 1 N N N 0.035 10.353 -16.604 5.829 -1.929 -2.033 HE5 44Z 60 44Z HE6 HE6 H 0 1 N N N 1.895 14.193 -16.562 4.865 -0.633 1.926 HE6 44Z 61 44Z H9 H9 H 0 1 N N N 3.991 14.335 -16.169 3.798 0.286 2.786 H9 44Z 62 44Z HM23 HM23 H 0 0 N N N 2.520 16.193 -15.411 2.217 1.060 4.532 HM23 44Z 63 44Z HM21 HM21 H 0 0 N N N 3.584 16.461 -13.989 1.910 1.882 2.983 HM21 44Z 64 44Z HM22 HM22 H 0 0 N N N 4.207 16.764 -15.647 0.846 0.557 3.514 HM22 44Z 65 44Z HM33 HM33 H 0 0 N N N 5.781 13.467 -14.684 1.694 -1.793 3.535 HM33 44Z 66 44Z HM32 HM32 H 0 0 N N N 6.142 15.144 -15.216 3.361 -2.143 3.020 HM32 44Z 67 44Z HM31 HM31 H 0 0 N N N 5.519 14.841 -13.558 3.064 -1.290 4.554 HM31 44Z 68 44Z HM12 HM12 H 0 0 N N N -0.516 12.125 -19.789 7.374 -2.888 -1.009 HM12 44Z 69 44Z HM13 HM13 H 0 0 N N N 0.250 10.739 -18.942 7.707 -1.204 -1.480 HM13 44Z 70 44Z HM11 HM11 H 0 0 N N N -1.254 11.471 -18.288 8.696 -1.990 -0.226 HM11 44Z 71 44Z HM43 HM43 H 0 0 N N N 6.674 5.877 -6.823 -6.810 -4.424 -1.237 HM43 44Z 72 44Z HM42 HM42 H 0 0 N N N 6.855 5.435 -8.555 -5.443 -5.130 -0.342 HM42 44Z 73 44Z HM41 HM41 H 0 0 N N N 7.796 6.805 -7.875 -6.157 -3.590 0.193 HM41 44Z 74 # 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 44Z CM1 O3 SING N N 1 44Z O3 CZ3 SING N N 2 44Z CZ3 CE5 DOUB Y N 3 44Z CZ3 CE6 SING Y N 4 44Z CE5 CD5 SING Y N 5 44Z CE6 CD6 DOUB Y N 6 44Z C9 CM2 SING N N 7 44Z C9 CM3 SING N N 8 44Z C9 O6 SING N N 9 44Z CD6 O6 SING N N 10 44Z CD6 CG3 SING Y N 11 44Z CD5 CG3 DOUB Y N 12 44Z CG3 C6 SING N N 13 44Z C6 N DOUB N N 14 44Z C6 N3 SING N N 15 44Z N C7 SING N N 16 44Z O1 C1 DOUB N N 17 44Z C3 N2 SING N N 18 44Z C3 C2 SING N N 19 44Z C1 C4 SING N N 20 44Z C1 N1 SING N N 21 44Z C4 N2 SING N N 22 44Z CE1 CD1 DOUB Y N 23 44Z CE1 CZ1 SING Y N 24 44Z CD1 CG1 SING Y N 25 44Z N2 C5 SING N N 26 44Z N1 C2 SING N N 27 44Z CD3 CE3 DOUB Y N 28 44Z CD3 CG2 SING Y N 29 44Z N3 C5 SING N N 30 44Z N3 C8 SING N N 31 44Z C5 O5 DOUB N N 32 44Z CE3 CZ2 SING Y N 33 44Z C7 CG2 SING N N 34 44Z C7 C8 SING N N 35 44Z CG2 CD4 DOUB Y N 36 44Z CL CZ1 SING N N 37 44Z CZ1 CE2 DOUB Y N 38 44Z CG1 C8 SING N N 39 44Z CG1 CD2 DOUB Y N 40 44Z CZ2 CE4 DOUB Y N 41 44Z CD4 CE4 SING Y N 42 44Z CE2 CD2 SING Y N 43 44Z CE4 O4 SING N N 44 44Z O4 CM4 SING N N 45 44Z N1 H1 SING N N 46 44Z C2 H21 SING N N 47 44Z C2 H22 SING N N 48 44Z C3 H32 SING N N 49 44Z C3 H31 SING N N 50 44Z C4 H42 SING N N 51 44Z C4 H41 SING N N 52 44Z C7 H7 SING N N 53 44Z C8 H8 SING N N 54 44Z CD1 HD1 SING N N 55 44Z CE1 HE1 SING N N 56 44Z CE2 HE2 SING N N 57 44Z CD2 HD2 SING N N 58 44Z CD3 HD3 SING N N 59 44Z CE3 HE3 SING N N 60 44Z CZ2 HZ2 SING N N 61 44Z CD4 HD4 SING N N 62 44Z CD5 HD5 SING N N 63 44Z CE5 HE5 SING N N 64 44Z CE6 HE6 SING N N 65 44Z C9 H9 SING N N 66 44Z CM2 HM23 SING N N 67 44Z CM2 HM21 SING N N 68 44Z CM2 HM22 SING N N 69 44Z CM3 HM33 SING N N 70 44Z CM3 HM32 SING N N 71 44Z CM3 HM31 SING N N 72 44Z CM1 HM12 SING N N 73 44Z CM1 HM13 SING N N 74 44Z CM1 HM11 SING N N 75 44Z CM4 HM43 SING N N 76 44Z CM4 HM42 SING N N 77 44Z CM4 HM41 SING N N 78 # 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 44Z InChI InChI 1.03 "InChI=1S/C31H33ClN4O5/c1-19(2)41-26-17-24(40-4)12-13-25(26)30-34-28(21-6-5-7-23(16-21)39-3)29(20-8-10-22(32)11-9-20)36(30)31(38)35-15-14-33-27(37)18-35/h5-13,16-17,19,28-29H,14-15,18H2,1-4H3,(H,33,37)/t28-,29+/m0/s1" 44Z InChIKey InChI 1.03 RVUCVIDTWCLQNQ-URLMMPGGSA-N 44Z SMILES_CANONICAL CACTVS 3.385 "COc1cccc(c1)[C@@H]2N=C(N([C@@H]2c3ccc(Cl)cc3)C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C" 44Z SMILES CACTVS 3.385 "COc1cccc(c1)[CH]2N=C(N([CH]2c3ccc(Cl)cc3)C(=O)N4CCNC(=O)C4)c5ccc(OC)cc5OC(C)C" 44Z SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1cc(ccc1C2=N[C@H]([C@H](N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)OC)OC" 44Z SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)Oc1cc(ccc1C2=NC(C(N2C(=O)N3CCNC(=O)C3)c4ccc(cc4)Cl)c5cccc(c5)OC)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 44Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[[(4S,5R)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-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 44Z "Create component" 2015-03-15 RCSB 44Z "Modify formula" 2015-03-28 RCSB 44Z "Modify name" 2015-03-28 RCSB 44Z "Initial release" 2016-01-27 RCSB #