data_0YU # _chem_comp.id 0YU _chem_comp.name "N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H21 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-09-18 _chem_comp.pdbx_modified_date 2012-12-14 _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 495.489 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0YU _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 4H2J _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 0YU NAU NAU N 0 1 Y N N 6.325 51.623 28.486 -9.917 1.706 0.361 NAU 0YU 1 0YU CAQ CAQ C 0 1 Y N N 6.328 52.937 29.099 -11.203 1.264 0.199 CAQ 0YU 2 0YU CAS CAS C 0 1 Y N N 4.915 53.065 29.617 -11.134 -0.044 -0.120 CAS 0YU 3 0YU NAY NAY N 0 1 Y N N 4.184 51.912 29.055 -9.845 -0.403 -0.155 NAY 0YU 4 0YU CBC CBC C 0 1 Y N N 5.074 51.125 28.461 -9.097 0.641 0.126 CBC 0YU 5 0YU CBG CBG C 0 1 Y N N 4.844 49.951 27.900 -7.620 0.655 0.187 CBG 0YU 6 0YU CAL CAL C 0 1 Y N N 4.198 49.704 26.700 -6.945 1.833 0.514 CAL 0YU 7 0YU CAH CAH C 0 1 Y N N 4.111 48.386 26.217 -5.568 1.844 0.570 CAH 0YU 8 0YU CAK CAK C 0 1 Y N N 5.382 48.894 28.588 -6.897 -0.510 -0.077 CAK 0YU 9 0YU CAG CAG C 0 1 Y N N 5.315 47.630 28.097 -5.521 -0.493 -0.019 CAG 0YU 10 0YU CBE CBE C 0 1 Y N N 4.715 47.337 26.902 -4.851 0.683 0.301 CBE 0YU 11 0YU NAW NAW N 0 1 N N N 4.692 46.075 26.552 -3.456 0.697 0.358 NAW 0YU 12 0YU CBA CBA C 0 1 N N N 5.769 45.373 26.877 -2.740 -0.096 -0.463 CBA 0YU 13 0YU OAB OAB O 0 1 N N N 6.642 45.850 27.529 -3.303 -0.753 -1.316 OAB 0YU 14 0YU CBI CBI C 0 1 Y N N 5.767 43.997 26.727 -1.268 -0.167 -0.326 CBI 0YU 15 0YU CBJ CBJ C 0 1 Y N N 6.909 43.278 26.534 -0.643 -1.401 -0.140 CBJ 0YU 16 0YU CAO CAO C 0 1 Y N N 6.938 41.882 26.421 0.728 -1.467 -0.018 CAO 0YU 17 0YU NBK NBK N 1 1 N N N 7.966 43.968 26.391 -1.452 -2.638 -0.073 NBK 0YU 18 0YU OAD OAD O 0 1 N N N 8.941 43.509 26.649 -0.902 -3.724 -0.030 OAD 0YU 19 0YU OAC OAC O -1 1 N N N 7.897 44.653 26.027 -2.668 -2.570 -0.061 OAC 0YU 20 0YU CAN CAN C 0 1 Y N N 4.622 43.277 26.869 -0.505 1.000 -0.389 CAN 0YU 21 0YU CAM CAM C 0 1 Y N N 4.621 41.885 26.784 0.866 0.935 -0.262 CAM 0YU 22 0YU CBH CBH C 0 1 Y N N 5.757 41.173 26.568 1.492 -0.300 -0.080 CBH 0YU 23 0YU CAZ CAZ C 0 1 N N N 5.675 39.784 26.485 2.964 -0.370 0.052 CAZ 0YU 24 0YU OAA OAA O 0 1 N N N 6.455 39.087 27.098 3.508 -1.445 0.215 OAA 0YU 25 0YU NAV NAV N 0 1 N N N 4.664 39.319 25.739 3.701 0.756 -0.008 NAV 0YU 26 0YU CBD CBD C 0 1 Y N N 4.396 38.035 25.712 5.093 0.681 0.019 CBD 0YU 27 0YU CAF CAF C 0 1 Y N N 5.334 37.091 26.084 5.851 1.564 -0.744 CAF 0YU 28 0YU CAJ CAJ C 0 1 Y N N 5.034 35.739 26.052 7.226 1.491 -0.719 CAJ 0YU 29 0YU CAE CAE C 0 1 Y N N 3.129 37.613 25.359 5.722 -0.273 0.812 CAE 0YU 30 0YU CAI CAI C 0 1 Y N N 2.818 36.252 25.339 7.097 -0.350 0.840 CAI 0YU 31 0YU CBF CBF C 0 1 Y N N 3.768 35.322 25.685 7.860 0.531 0.072 CBF 0YU 32 0YU CBB CBB C 0 1 N N N 3.512 34.024 25.683 9.336 0.451 0.100 CBB 0YU 33 0YU NAX NAX N 0 1 N N N 2.268 33.535 25.661 9.979 -0.413 0.815 NAX 0YU 34 0YU CAR CAR C 0 1 N N N 2.320 32.090 25.639 11.427 -0.243 0.632 CAR 0YU 35 0YU CAP CAP C 0 1 N N N 3.688 31.919 25.067 11.545 0.927 -0.364 CAP 0YU 36 0YU NAT NAT N 0 1 N N N 4.414 33.043 25.667 10.142 1.283 -0.636 NAT 0YU 37 0YU H1 H1 H 0 1 N N N 7.135 51.154 28.133 -9.641 2.606 0.593 H1 0YU 38 0YU H2 H2 H 0 1 N N N 7.139 53.647 29.168 -12.103 1.852 0.307 H2 0YU 39 0YU H3 H3 H 0 1 N N N 4.522 53.837 30.262 -11.976 -0.692 -0.314 H3 0YU 40 0YU H5 H5 H 0 1 N N N 3.764 50.518 26.139 -7.501 2.735 0.722 H5 0YU 41 0YU H6 H6 H 0 1 N N N 3.569 48.186 25.304 -5.046 2.754 0.822 H6 0YU 42 0YU H7 H7 H 0 1 N N N 5.867 49.070 29.537 -7.417 -1.423 -0.325 H7 0YU 43 0YU H8 H8 H 0 1 N N N 5.751 46.826 28.671 -4.961 -1.394 -0.222 H8 0YU 44 0YU H9 H9 H 0 1 N N N 3.915 45.668 26.072 -3.002 1.277 0.989 H9 0YU 45 0YU H10 H10 H 0 1 N N N 7.866 41.367 26.222 1.212 -2.421 0.127 H10 0YU 46 0YU H11 H11 H 0 1 N N N 3.692 43.795 27.052 -0.988 1.954 -0.538 H11 0YU 47 0YU H12 H12 H 0 1 N N N 3.686 41.356 26.894 1.457 1.837 -0.311 H12 0YU 48 0YU H13 H13 H 0 1 N N N 4.111 39.954 25.200 3.263 1.620 -0.070 H13 0YU 49 0YU H14 H14 H 0 1 N N N 6.314 37.412 26.404 5.361 2.306 -1.355 H14 0YU 50 0YU H15 H15 H 0 1 N N N 5.788 35.012 26.313 7.814 2.177 -1.312 H15 0YU 51 0YU H16 H16 H 0 1 N N N 2.375 38.340 25.097 5.131 -0.954 1.407 H16 0YU 52 0YU H17 H17 H 0 1 N N N 1.828 35.930 25.051 7.584 -1.091 1.456 H17 0YU 53 0YU H21 H21 H 0 1 N N N 1.544 31.658 24.990 11.905 0.011 1.578 H21 0YU 54 0YU H22 H22 H 0 1 N N N 2.237 31.658 26.647 11.868 -1.149 0.215 H22 0YU 55 0YU H23 H23 H 0 1 N N N 4.128 30.955 25.364 12.077 1.765 0.087 H23 0YU 56 0YU H24 H24 H 0 1 N N N 3.674 31.993 23.970 12.040 0.604 -1.280 H24 0YU 57 0YU H25 H25 H 0 1 N N N 5.361 33.068 25.988 9.839 1.988 -1.228 H25 0YU 58 # 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 0YU CAP CAR SING N N 1 0YU CAP NAT SING N N 2 0YU CAI CAE DOUB Y N 3 0YU CAI CBF SING Y N 4 0YU CAE CBD SING Y N 5 0YU CAR NAX SING N N 6 0YU NAX CBB DOUB N N 7 0YU NAT CBB SING N N 8 0YU CBB CBF SING N N 9 0YU CBF CAJ DOUB Y N 10 0YU CBD NAV SING N N 11 0YU CBD CAF DOUB Y N 12 0YU NAV CAZ SING N N 13 0YU OAC NBK SING N N 14 0YU CAJ CAF SING Y N 15 0YU CAH CAL DOUB Y N 16 0YU CAH CBE SING Y N 17 0YU NBK CBJ SING N N 18 0YU NBK OAD DOUB N N 19 0YU CAO CBJ DOUB Y N 20 0YU CAO CBH SING Y N 21 0YU CAZ CBH SING N N 22 0YU CAZ OAA DOUB N N 23 0YU CBJ CBI SING Y N 24 0YU NAW CBA SING N N 25 0YU NAW CBE SING N N 26 0YU CBH CAM DOUB Y N 27 0YU CAL CBG SING Y N 28 0YU CBI CAN DOUB Y N 29 0YU CBI CBA SING N N 30 0YU CAM CAN SING Y N 31 0YU CBA OAB DOUB N N 32 0YU CBE CAG DOUB Y N 33 0YU CBG CBC SING N N 34 0YU CBG CAK DOUB Y N 35 0YU CAG CAK SING Y N 36 0YU CBC NAU SING Y N 37 0YU CBC NAY DOUB Y N 38 0YU NAU CAQ SING Y N 39 0YU NAY CAS SING Y N 40 0YU CAQ CAS DOUB Y N 41 0YU NAU H1 SING N N 42 0YU CAQ H2 SING N N 43 0YU CAS H3 SING N N 44 0YU CAL H5 SING N N 45 0YU CAH H6 SING N N 46 0YU CAK H7 SING N N 47 0YU CAG H8 SING N N 48 0YU NAW H9 SING N N 49 0YU CAO H10 SING N N 50 0YU CAN H11 SING N N 51 0YU CAM H12 SING N N 52 0YU NAV H13 SING N N 53 0YU CAF H14 SING N N 54 0YU CAJ H15 SING N N 55 0YU CAE H16 SING N N 56 0YU CAI H17 SING N N 57 0YU CAR H21 SING N N 58 0YU CAR H22 SING N N 59 0YU CAP H23 SING N N 60 0YU CAP H24 SING N N 61 0YU NAT H25 SING N N 62 # 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 0YU SMILES ACDLabs 12.01 "[O-][N+](=O)c3c(C(=O)Nc2ccc(c1nccn1)cc2)ccc(c3)C(=O)Nc5ccc(C4=NCCN4)cc5" 0YU InChI InChI 1.03 "InChI=1S/C26H21N7O4/c34-25(31-19-6-1-16(2-7-19)23-27-11-12-28-23)18-5-10-21(22(15-18)33(36)37)26(35)32-20-8-3-17(4-9-20)24-29-13-14-30-24/h1-10,13-15H,11-12H2,(H,27,28)(H,29,30)(H,31,34)(H,32,35)" 0YU InChIKey InChI 1.03 OPTOKWNMZJTIEO-UHFFFAOYSA-N 0YU SMILES_CANONICAL CACTVS 3.370 "[O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)c3[nH]ccn3)C(=O)Nc4ccc(cc4)C5=NCCN5" 0YU SMILES CACTVS 3.370 "[O-][N+](=O)c1cc(ccc1C(=O)Nc2ccc(cc2)c3[nH]ccn3)C(=O)Nc4ccc(cc4)C5=NCCN5" 0YU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2[nH]ccn2)NC(=O)c3ccc(cc3[N+](=O)[O-])C(=O)Nc4ccc(cc4)C5=NCCN5" 0YU SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1c2[nH]ccn2)NC(=O)c3ccc(cc3[N+](=O)[O-])C(=O)Nc4ccc(cc4)C5=NCCN5" # 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 0YU "SYSTEMATIC NAME" ACDLabs 12.01 "N~4~-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N~1~-[4-(1H-imidazol-2-yl)phenyl]-2-nitrobenzene-1,4-dicarboxamide" 0YU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N4-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-N1-[4-(1H-imidazol-2-yl)phenyl]-2-nitro-benzene-1,4-dicarboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0YU "Create component" 2012-09-18 RCSB 0YU "Initial release" 2012-12-14 RCSB #