data_X45 # _chem_comp.id X45 _chem_comp.name "(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H22 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-08-21 _chem_comp.pdbx_modified_date 2011-06-04 _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 386.446 _chem_comp.one_letter_code ? _chem_comp.three_letter_code X45 _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 3INF _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 X45 C1 C1 C 0 1 N N N 15.934 -11.045 19.370 1.414 3.468 -1.690 C1 X45 1 X45 N1 N1 N 0 1 N N N 15.427 -5.528 16.652 1.605 -2.821 -1.289 N1 X45 2 X45 O1 O1 O 0 1 N N N 16.636 -12.611 17.177 3.477 3.904 0.189 O1 X45 3 X45 C2 C2 C 0 1 Y N N 15.703 -10.592 17.953 1.864 2.409 -0.718 C2 X45 4 X45 N2 N2 N 0 1 N N N 14.812 -6.851 14.957 1.882 -2.159 0.816 N2 X45 5 X45 O2 O2 O 0 1 N N N 14.349 -6.503 18.443 0.242 -1.191 -2.164 O2 X45 6 X45 C3 C3 C 0 1 Y N N 15.116 -9.337 17.726 1.265 1.164 -0.724 C3 X45 7 X45 N3 N3 N 0 1 N N N 16.328 -5.102 14.483 2.970 -4.155 0.200 N3 X45 8 X45 C4 C4 C 0 1 Y N N 14.877 -8.864 16.428 1.677 0.192 0.168 C4 X45 9 X45 N4 N4 N 0 1 Y N N 10.082 -3.116 13.612 -4.565 1.607 -1.598 N4 X45 10 X45 C5 C5 C 0 1 Y N N 15.243 -9.688 15.355 2.691 0.463 1.069 C5 X45 11 X45 C6 C6 C 0 1 Y N N 15.829 -10.944 15.565 3.293 1.705 1.080 C6 X45 12 X45 C7 C7 C 0 1 Y N N 16.063 -11.405 16.862 2.885 2.681 0.181 C7 X45 13 X45 C8 C8 C 0 1 N N N 17.389 -13.280 16.170 4.514 4.117 1.150 C8 X45 14 X45 C9 C9 C 0 1 N N S 14.241 -7.486 16.188 1.020 -1.164 0.159 C9 X45 15 X45 C10 C10 C 0 1 N N N 14.670 -6.478 17.267 0.876 -1.686 -1.257 C10 X45 16 X45 C11 C11 C 0 1 N N N 15.538 -5.837 15.330 2.177 -3.065 -0.065 C11 X45 17 X45 C12 C12 C 0 1 N N N 16.012 -4.386 17.349 1.761 -3.678 -2.467 C12 X45 18 X45 C13 C13 C 0 1 Y N N 12.705 -7.540 16.111 -0.326 -1.103 0.834 C13 X45 19 X45 C14 C14 C 0 1 Y N N 11.917 -8.658 16.435 -0.513 -1.719 2.059 C14 X45 20 X45 C15 C15 C 0 1 Y N N 10.518 -8.594 16.328 -1.746 -1.667 2.683 C15 X45 21 X45 C16 C16 C 0 1 Y N N 9.875 -7.425 15.910 -2.797 -0.999 2.087 C16 X45 22 X45 C17 C17 C 0 1 Y N N 10.640 -6.291 15.581 -2.614 -0.377 0.854 C17 X45 23 X45 C18 C18 C 0 1 Y N N 12.040 -6.376 15.694 -1.368 -0.428 0.232 C18 X45 24 X45 C19 C19 C 0 1 Y N N 10.050 -5.016 15.140 -3.740 0.342 0.209 C19 X45 25 X45 C20 C20 C 0 1 Y N N 8.933 -4.453 15.775 -4.991 0.403 0.827 C20 X45 26 X45 C21 C21 C 0 1 Y N N 8.399 -3.240 15.333 -6.009 1.086 0.184 C21 X45 27 X45 C22 C22 C 0 1 Y N N 9.004 -2.612 14.255 -5.757 1.681 -1.038 C22 X45 28 X45 C23 C23 C 0 1 Y N N 10.581 -4.295 14.066 -3.566 0.968 -1.024 C23 X45 29 X45 H1 H1 H 0 1 N N N 16.931 -10.719 19.702 0.611 4.054 -1.243 H1 X45 30 X45 H1A H1A H 0 1 N N N 15.168 -10.605 20.025 2.253 4.123 -1.929 H1A X45 31 X45 H1B H1B H 0 1 N N N 15.872 -12.142 19.419 1.053 2.994 -2.603 H1B X45 32 X45 H3 H3 H 0 1 N N N 14.842 -8.722 18.571 0.473 0.951 -1.427 H3 X45 33 X45 HN3 HN3 H 0 1 N N N 16.371 -5.334 13.511 3.344 -4.278 1.087 HN3 X45 34 X45 HN3A HN3A H 0 0 N N N 16.861 -4.334 14.837 3.157 -4.801 -0.499 HN3A X45 35 X45 H5 H5 H 0 1 N N N 15.070 -9.348 14.345 3.010 -0.298 1.766 H5 X45 36 X45 H6 H6 H 0 1 N N N 16.101 -11.558 14.719 4.085 1.916 1.783 H6 X45 37 X45 H8 H8 H 0 1 N N N 17.781 -14.226 16.572 4.113 3.979 2.154 H8 X45 38 X45 H8A H8A H 0 1 N N N 16.741 -13.490 15.306 5.319 3.402 0.979 H8A X45 39 X45 H8B H8B H 0 1 N N N 18.227 -12.641 15.853 4.900 5.131 1.049 H8B X45 40 X45 H12 H12 H 0 1 N N N 15.735 -4.424 18.413 2.627 -3.350 -3.043 H12 X45 41 X45 H12A H12A H 0 0 N N N 17.107 -4.421 17.255 1.906 -4.710 -2.149 H12A X45 42 X45 H12B H12B H 0 0 N N N 15.635 -3.453 16.905 0.867 -3.610 -3.087 H12B X45 43 X45 H14 H14 H 0 1 N N N 12.389 -9.570 16.768 0.306 -2.243 2.528 H14 X45 44 X45 H15 H15 H 0 1 N N N 9.928 -9.464 16.573 -1.887 -2.150 3.639 H15 X45 45 X45 H16 H16 H 0 1 N N N 8.798 -7.393 15.840 -3.759 -0.960 2.576 H16 X45 46 X45 H18 H18 H 0 1 N N N 12.630 -5.506 15.449 -1.221 0.053 -0.724 H18 X45 47 X45 H20 H20 H 0 1 N N N 8.481 -4.962 16.614 -5.160 -0.072 1.783 H20 X45 48 X45 H21 H21 H 0 1 N N N 7.538 -2.803 15.818 -6.989 1.154 0.633 H21 X45 49 X45 H22 H22 H 0 1 N N N 8.594 -1.674 13.912 -6.549 2.216 -1.543 H22 X45 50 X45 H23 H23 H 0 1 N N N 11.446 -4.703 13.564 -2.604 0.929 -1.513 H23 X45 51 # 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 X45 C2 C1 SING N N 1 X45 C1 H1 SING N N 2 X45 C1 H1A SING N N 3 X45 C1 H1B SING N N 4 X45 C11 N1 SING N N 5 X45 N1 C10 SING N N 6 X45 N1 C12 SING N N 7 X45 C8 O1 SING N N 8 X45 C7 O1 SING N N 9 X45 C7 C2 DOUB Y N 10 X45 C3 C2 SING Y N 11 X45 N2 C11 DOUB N N 12 X45 N2 C9 SING N N 13 X45 C10 O2 DOUB N N 14 X45 C4 C3 DOUB Y N 15 X45 C3 H3 SING N N 16 X45 N3 C11 SING N N 17 X45 N3 HN3 SING N N 18 X45 N3 HN3A SING N N 19 X45 C5 C4 SING Y N 20 X45 C9 C4 SING N N 21 X45 N4 C23 DOUB Y N 22 X45 N4 C22 SING Y N 23 X45 C5 C6 DOUB Y N 24 X45 C5 H5 SING N N 25 X45 C6 C7 SING Y N 26 X45 C6 H6 SING N N 27 X45 C8 H8 SING N N 28 X45 C8 H8A SING N N 29 X45 C8 H8B SING N N 30 X45 C13 C9 SING N N 31 X45 C9 C10 SING N N 32 X45 C12 H12 SING N N 33 X45 C12 H12A SING N N 34 X45 C12 H12B SING N N 35 X45 C18 C13 DOUB Y N 36 X45 C13 C14 SING Y N 37 X45 C15 C14 DOUB Y N 38 X45 C14 H14 SING N N 39 X45 C16 C15 SING Y N 40 X45 C15 H15 SING N N 41 X45 C17 C16 DOUB Y N 42 X45 C16 H16 SING N N 43 X45 C19 C17 SING Y N 44 X45 C17 C18 SING Y N 45 X45 C18 H18 SING N N 46 X45 C23 C19 SING Y N 47 X45 C19 C20 DOUB Y N 48 X45 C21 C20 SING Y N 49 X45 C20 H20 SING N N 50 X45 C22 C21 DOUB Y N 51 X45 C21 H21 SING N N 52 X45 C22 H22 SING N N 53 X45 C23 H23 SING N N 54 # 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 X45 SMILES ACDLabs 11.02 "O=C2N(C(=NC2(c1cc(c(OC)cc1)C)c4cccc(c3cccnc3)c4)N)C" X45 SMILES_CANONICAL CACTVS 3.352 "COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cccnc4" X45 SMILES CACTVS 3.352 "COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O)c3cccc(c3)c4cccnc4" X45 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cccnc4" X45 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1cc(ccc1OC)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cccnc4" X45 InChI InChI 1.03 "InChI=1S/C23H22N4O2/c1-15-12-19(9-10-20(15)29-3)23(21(28)27(2)22(24)26-23)18-8-4-6-16(13-18)17-7-5-11-25-14-17/h4-14H,1-3H3,(H2,24,26)/t23-/m0/s1" X45 InChIKey InChI 1.03 TWVGNKMRZLBNOD-QHCPKHFHSA-N # 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 X45 "SYSTEMATIC NAME" ACDLabs 11.02 "(5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[3-(pyridin-3-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one" X45 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(5S)-2-azanyl-5-(4-methoxy-3-methyl-phenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)imidazol-4-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 X45 "Create component" 2009-08-21 RCSB X45 "Modify aromatic_flag" 2011-06-04 RCSB X45 "Modify descriptor" 2011-06-04 RCSB #