data_0LQ # _chem_comp.id 0LQ _chem_comp.name "(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C32 H29 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-08-16 _chem_comp.pdbx_modified_date 2013-07-26 _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 487.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0LQ _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 4GB2 _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 0LQ C1 C1 C 0 1 N N S -16.707 -19.791 4.655 -0.738 1.127 -0.341 C1 INH 1 0LQ N1 N1 N 0 1 N N N -17.831 -20.408 5.397 -1.408 0.008 0.292 N1 INH 2 0LQ C2 C2 C 0 1 N N N -17.582 -21.626 5.910 -0.662 -1.135 0.380 C2 INH 3 0LQ O1 O1 O 0 1 N N N -18.453 -22.292 6.471 -1.102 -2.124 0.929 O1 INH 4 0LQ C3 C3 C 0 1 N N N -16.235 -22.217 5.770 0.717 -1.138 -0.219 C3 INH 5 0LQ O2 O2 O 0 1 N N N -16.110 -23.428 5.910 1.201 -2.161 -0.658 O2 INH 6 0LQ N2 N2 N 0 1 N N N -15.181 -21.419 5.600 1.415 0.038 -0.259 N2 INH 7 0LQ C4 C4 C 0 1 N N N -13.783 -21.888 5.778 2.782 0.125 -0.779 C4 INH 8 0LQ C5 C5 C 0 1 Y N N -13.607 -22.082 7.250 3.559 1.140 0.020 C5 INH 9 0LQ C6 C6 C 0 1 Y N N -14.033 -23.226 7.918 4.500 1.937 -0.605 C6 INH 10 0LQ C7 C7 C 0 1 Y N N -13.879 -23.347 9.294 5.213 2.868 0.128 C7 INH 11 0LQ C8 C8 C 0 1 Y N N -13.298 -22.315 10.021 4.984 3.001 1.484 C8 INH 12 0LQ C9 C9 C 0 1 Y N N -12.880 -21.170 9.367 4.043 2.205 2.109 C9 INH 13 0LQ C10 C10 C 0 1 Y N N -13.025 -21.059 7.992 3.327 1.277 1.375 C10 INH 14 0LQ C11 C11 C 0 1 Y N N -13.325 -23.037 4.920 3.449 -1.222 -0.665 C11 INH 15 0LQ C12 C12 C 0 1 Y N N -13.995 -23.375 3.736 3.628 -1.802 0.577 C12 INH 16 0LQ C13 C13 C 0 1 Y N N -13.530 -24.432 2.939 4.235 -3.039 0.681 C13 INH 17 0LQ C14 C14 C 0 1 Y N N -12.388 -25.138 3.317 4.663 -3.697 -0.458 C14 INH 18 0LQ C15 C15 C 0 1 Y N N -11.699 -24.798 4.481 4.484 -3.117 -1.699 C15 INH 19 0LQ C16 C16 C 0 1 Y N N -12.171 -23.750 5.276 3.877 -1.879 -1.803 C16 INH 20 0LQ C17 C17 C 0 1 N N S -15.430 -19.985 5.452 0.699 1.193 0.252 C17 INH 21 0LQ C18 C18 C 0 1 N N N -14.414 -19.242 4.585 1.143 2.569 -0.248 C18 INH 22 0LQ N3 N3 N 0 1 N N N -15.231 -18.148 4.058 -0.069 3.416 -0.056 N3 INH 23 0LQ C19 C19 C 0 1 N N N -16.640 -18.282 4.383 -1.263 2.529 -0.060 C19 INH 24 0LQ C20 C20 C 0 1 N N N -19.219 -19.887 5.439 -2.780 0.094 0.799 C20 INH 25 0LQ C21 C21 C 0 1 Y N N -19.495 -18.799 6.456 -3.544 1.124 0.007 C21 INH 26 0LQ C22 C22 C 0 1 Y N N -20.810 -18.386 6.698 -4.316 2.066 0.662 C22 INH 27 0LQ C23 C23 C 0 1 Y N N -21.084 -17.390 7.640 -5.017 3.010 -0.065 C23 INH 28 0LQ C24 C24 C 0 1 Y N N -20.051 -16.802 8.378 -4.946 3.013 -1.445 C24 INH 29 0LQ C25 C25 C 0 1 Y N N -18.745 -17.215 8.155 -4.174 2.072 -2.099 C25 INH 30 0LQ C26 C26 C 0 1 Y N N -18.480 -18.212 7.207 -3.469 1.130 -1.373 C26 INH 31 0LQ C27 C27 C 0 1 Y N N -19.557 -19.536 4.013 -3.453 -1.247 0.660 C27 INH 32 0LQ C28 C28 C 0 1 Y N N -19.529 -20.544 3.037 -4.189 -1.763 1.710 C28 INH 33 0LQ C29 C29 C 0 1 Y N N -19.807 -20.246 1.700 -4.806 -2.994 1.582 C29 INH 34 0LQ C30 C30 C 0 1 Y N N -20.122 -18.941 1.347 -4.686 -3.708 0.405 C30 INH 35 0LQ C31 C31 C 0 1 Y N N -20.147 -17.934 2.307 -3.949 -3.192 -0.645 C31 INH 36 0LQ C32 C32 C 0 1 Y N N -19.868 -18.233 3.638 -3.338 -1.959 -0.519 C32 INH 37 0LQ H1 H1 H 0 1 N N N -16.593 -20.313 3.694 -0.685 0.964 -1.417 H1 INH 38 0LQ H2 H2 H 0 1 N N N -13.141 -21.037 5.507 2.754 0.430 -1.825 H2 INH 39 0LQ H3 H3 H 0 1 N N N -14.489 -24.030 7.360 4.678 1.832 -1.665 H3 INH 40 0LQ H4 H4 H 0 1 N N N -14.211 -24.243 9.798 5.949 3.490 -0.360 H4 INH 41 0LQ H5 H5 H 0 1 N N N -13.174 -22.406 11.090 5.542 3.728 2.057 H5 INH 42 0LQ H6 H6 H 0 1 N N N -12.439 -20.360 9.929 3.865 2.309 3.169 H6 INH 43 0LQ H7 H7 H 0 1 N N N -12.681 -20.166 7.491 2.589 0.657 1.862 H7 INH 44 0LQ H8 H8 H 0 1 N N N -14.872 -22.820 3.436 3.293 -1.288 1.466 H8 INH 45 0LQ H9 H9 H 0 1 N N N -14.056 -24.699 2.034 4.376 -3.492 1.651 H9 INH 46 0LQ H10 H10 H 0 1 N N N -12.035 -25.954 2.704 5.139 -4.663 -0.376 H10 INH 47 0LQ H11 H11 H 0 1 N N N -10.809 -25.340 4.765 4.818 -3.630 -2.589 H11 INH 48 0LQ H12 H12 H 0 1 N N N -11.639 -23.485 6.178 3.734 -1.428 -2.774 H12 INH 49 0LQ H13 H13 H 0 1 N N N -15.517 -19.497 6.434 0.664 1.166 1.341 H13 INH 50 0LQ H14 H14 H 0 1 N N N -14.029 -19.882 3.777 1.972 2.946 0.351 H14 INH 51 0LQ H15 H15 H 0 1 N N N -13.573 -18.864 5.185 1.420 2.525 -1.301 H15 INH 52 0LQ H16 H16 H 0 1 N N N -15.134 -18.129 3.063 -0.138 4.118 -0.777 H16 INH 53 0LQ H18 H18 H 0 1 N N N -16.912 -17.694 5.272 -1.956 2.835 -0.844 H18 INH 54 0LQ H19 H19 H 0 1 N N N -17.283 -17.990 3.540 -1.756 2.558 0.911 H19 INH 55 0LQ H20 H20 H 0 1 N N N -19.865 -20.734 5.711 -2.761 0.384 1.850 H20 INH 56 0LQ H21 H21 H 0 1 N N N -21.622 -18.842 6.151 -4.372 2.063 1.740 H21 INH 57 0LQ H22 H22 H 0 1 N N N -22.103 -17.071 7.800 -5.621 3.746 0.446 H22 INH 58 0LQ H23 H23 H 0 1 N N N -20.267 -16.038 9.110 -5.494 3.751 -2.013 H23 INH 59 0LQ H24 H24 H 0 1 N N N -17.934 -16.769 8.711 -4.118 2.074 -3.178 H24 INH 60 0LQ H25 H25 H 0 1 N N N -17.460 -18.534 7.055 -2.862 0.397 -1.884 H25 INH 61 0LQ H26 H26 H 0 1 N N N -19.291 -21.558 3.321 -4.283 -1.205 2.630 H26 INH 62 0LQ H27 H27 H 0 1 N N N -19.777 -21.022 0.950 -5.381 -3.397 2.403 H27 INH 63 0LQ H28 H28 H 0 1 N N N -20.350 -18.705 0.318 -5.167 -4.670 0.306 H28 INH 64 0LQ H29 H29 H 0 1 N N N -20.383 -16.920 2.020 -3.855 -3.751 -1.564 H29 INH 65 0LQ H30 H30 H 0 1 N N N -19.893 -17.450 4.382 -2.763 -1.556 -1.340 H30 INH 66 # 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 0LQ C30 C29 DOUB Y N 1 0LQ C30 C31 SING Y N 2 0LQ C29 C28 SING Y N 3 0LQ C31 C32 DOUB Y N 4 0LQ C13 C14 DOUB Y N 5 0LQ C13 C12 SING Y N 6 0LQ C28 C27 DOUB Y N 7 0LQ C14 C15 SING Y N 8 0LQ C32 C27 SING Y N 9 0LQ C12 C11 DOUB Y N 10 0LQ C27 C20 SING N N 11 0LQ N3 C19 SING N N 12 0LQ N3 C18 SING N N 13 0LQ C19 C1 SING N N 14 0LQ C15 C16 DOUB Y N 15 0LQ C18 C17 SING N N 16 0LQ C1 N1 SING N N 17 0LQ C1 C17 SING N N 18 0LQ C11 C16 SING Y N 19 0LQ C11 C4 SING N N 20 0LQ N1 C20 SING N N 21 0LQ N1 C2 SING N N 22 0LQ C20 C21 SING N N 23 0LQ C17 N2 SING N N 24 0LQ N2 C3 SING N N 25 0LQ N2 C4 SING N N 26 0LQ C3 C2 SING N N 27 0LQ C3 O2 DOUB N N 28 0LQ C4 C5 SING N N 29 0LQ C2 O1 DOUB N N 30 0LQ C21 C22 DOUB Y N 31 0LQ C21 C26 SING Y N 32 0LQ C22 C23 SING Y N 33 0LQ C26 C25 DOUB Y N 34 0LQ C5 C6 DOUB Y N 35 0LQ C5 C10 SING Y N 36 0LQ C23 C24 DOUB Y N 37 0LQ C6 C7 SING Y N 38 0LQ C10 C9 DOUB Y N 39 0LQ C25 C24 SING Y N 40 0LQ C7 C8 DOUB Y N 41 0LQ C9 C8 SING Y N 42 0LQ C1 H1 SING N N 43 0LQ C4 H2 SING N N 44 0LQ C6 H3 SING N N 45 0LQ C7 H4 SING N N 46 0LQ C8 H5 SING N N 47 0LQ C9 H6 SING N N 48 0LQ C10 H7 SING N N 49 0LQ C12 H8 SING N N 50 0LQ C13 H9 SING N N 51 0LQ C14 H10 SING N N 52 0LQ C15 H11 SING N N 53 0LQ C16 H12 SING N N 54 0LQ C17 H13 SING N N 55 0LQ C18 H14 SING N N 56 0LQ C18 H15 SING N N 57 0LQ N3 H16 SING N N 58 0LQ C19 H18 SING N N 59 0LQ C19 H19 SING N N 60 0LQ C20 H20 SING N N 61 0LQ C22 H21 SING N N 62 0LQ C23 H22 SING N N 63 0LQ C24 H23 SING N N 64 0LQ C25 H24 SING N N 65 0LQ C26 H25 SING N N 66 0LQ C28 H26 SING N N 67 0LQ C29 H27 SING N N 68 0LQ C30 H28 SING N N 69 0LQ C31 H29 SING N N 70 0LQ C32 H30 SING N N 71 # 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 0LQ SMILES ACDLabs 12.01 "O=C1C(=O)N(C4CNCC4N1C(c2ccccc2)c3ccccc3)C(c5ccccc5)c6ccccc6" 0LQ InChI InChI 1.03 "InChI=1S/C32H29N3O2/c36-31-32(37)35(30(25-17-9-3-10-18-25)26-19-11-4-12-20-26)28-22-33-21-27(28)34(31)29(23-13-5-1-6-14-23)24-15-7-2-8-16-24/h1-20,27-30,33H,21-22H2/t27-,28-/m0/s1" 0LQ InChIKey InChI 1.03 YLCOBFHUORVRLI-NSOVKSMOSA-N 0LQ SMILES_CANONICAL CACTVS 3.370 "O=C1N([C@H]2CNC[C@@H]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6" 0LQ SMILES CACTVS 3.370 "O=C1N([CH]2CNC[CH]2N(C(c3ccccc3)c4ccccc4)C1=O)C(c5ccccc5)c6ccccc6" 0LQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(c2ccccc2)N3[C@H]4CNC[C@@H]4N(C(=O)C3=O)C(c5ccccc5)c6ccccc6" 0LQ SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C(c2ccccc2)N3C4CNCC4N(C(=O)C3=O)C(c5ccccc5)c6ccccc6" # 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 0LQ "SYSTEMATIC NAME" ACDLabs 12.01 "(4aS,7aS)-1,4-bis(diphenylmethyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione" 0LQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4aS,7aS)-1,4-bis(diphenylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b]pyrazine-2,3-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0LQ "Create component" 2012-08-16 RCSB 0LQ "Initial release" 2013-07-31 RCSB #