data_085 # _chem_comp.id 085 _chem_comp.name "4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H16 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms SB431542 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-11 _chem_comp.pdbx_modified_date 2020-06-17 _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 384.387 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 085 _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 3TZM _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 085 CAM CAM C 0 1 Y N N 2.980 7.842 4.451 -2.431 1.789 0.424 CAM 085 1 085 CAZ CAZ C 0 1 Y N N 2.585 7.302 3.233 -3.693 2.337 0.305 CAZ 085 2 085 OAS OAS O 0 1 N N N 1.362 6.847 2.825 -4.255 3.444 0.875 OAS 085 3 085 CAN CAN C 0 1 N N N 1.487 6.539 1.449 -5.676 3.280 0.713 CAN 085 4 085 OAR OAR O 0 1 N N N 2.890 6.613 1.114 -5.795 2.460 -0.465 OAR 085 5 085 CAY CAY C 0 1 Y N N 3.514 7.156 2.197 -4.641 1.732 -0.520 CAY 085 6 085 CAL CAL C 0 1 Y N N 4.830 7.554 2.392 -4.319 0.578 -1.220 CAL 085 7 085 CAK CAK C 0 1 Y N N 5.214 8.106 3.620 -3.061 0.025 -1.105 CAK 085 8 085 CAW CAW C 0 1 Y N N 4.291 8.276 4.663 -2.106 0.627 -0.281 CAW 085 9 085 CBB CBB C 0 1 Y N N 4.650 8.758 5.945 -0.757 0.041 -0.161 CBB 085 10 085 NAP NAP N 0 1 Y N N 4.129 8.277 7.077 0.438 0.715 -0.198 NAP 085 11 085 CBA CBA C 0 1 Y N N 4.687 8.873 8.134 1.430 -0.214 -0.049 CBA 085 12 085 CAV CAV C 0 1 Y N N 4.370 8.618 9.473 2.878 0.076 -0.030 CAV 085 13 085 CAJ CAJ C 0 1 Y N N 4.881 9.419 10.506 3.329 1.392 -0.164 CAJ 085 14 085 CAH CAH C 0 1 Y N N 4.551 9.146 11.840 4.674 1.661 -0.146 CAH 085 15 085 CAI CAI C 0 1 Y N N 3.546 7.530 9.801 3.797 -0.965 0.130 CAI 085 16 085 CAG CAG C 0 1 Y N N 3.226 7.254 11.135 5.141 -0.696 0.148 CAG 085 17 085 CAU CAU C 0 1 Y N N 3.719 8.066 12.157 5.593 0.619 0.007 CAU 085 18 085 CAT CAT C 0 1 N N N 3.365 7.776 13.619 7.041 0.909 0.027 CAT 085 19 085 OAB OAB O 0 1 N N N 4.168 8.005 14.532 7.434 2.053 -0.091 OAB 085 20 085 NAA NAA N 0 1 N N N 2.135 7.302 13.811 7.927 -0.096 0.175 NAA 085 21 085 NAQ NAQ N 0 1 Y N N 5.594 9.737 7.673 0.890 -1.405 0.074 NAQ 085 22 085 CBC CBC C 0 1 Y N N 5.605 9.701 6.332 -0.446 -1.299 0.017 CBC 085 23 085 CAX CAX C 0 1 Y N N 6.423 10.512 5.523 -1.415 -2.414 0.122 CAX 085 24 085 CAF CAF C 0 1 Y N N 7.705 10.812 5.981 -1.021 -3.708 -0.219 CAF 085 25 085 CAD CAD C 0 1 Y N N 8.546 11.633 5.231 -1.938 -4.738 -0.115 CAD 085 26 085 CAC CAC C 0 1 Y N N 8.080 12.188 4.036 -3.221 -4.443 0.327 CAC 085 27 085 CAE CAE C 0 1 Y N N 6.774 11.879 3.624 -3.544 -3.138 0.648 CAE 085 28 085 NAO NAO N 0 1 Y N N 5.984 11.075 4.366 -2.651 -2.175 0.545 NAO 085 29 085 H1 H1 H 0 1 N N N 2.259 7.928 5.250 -1.694 2.259 1.059 H1 085 30 085 H2 H2 H 0 1 N N N 0.915 7.260 0.846 -6.104 2.772 1.577 H2 085 31 085 H3 H3 H 0 1 N N N 5.554 7.438 1.599 -5.055 0.112 -1.858 H3 085 32 085 H4 H4 H 0 1 N N N 6.241 8.407 3.767 -2.813 -0.873 -1.652 H4 085 33 085 H5 H5 H 0 1 N N N 3.422 7.571 7.126 0.557 1.671 -0.309 H5 085 34 085 H6 H6 H 0 1 N N N 5.531 10.249 10.272 2.619 2.197 -0.283 H6 085 35 085 H7 H7 H 0 1 N N N 4.941 9.773 12.628 5.023 2.678 -0.251 H7 085 36 085 H8 H8 H 0 1 N N N 3.155 6.900 9.016 3.448 -1.981 0.239 H8 085 37 085 H9 H9 H 0 1 N N N 2.596 6.410 11.374 5.851 -1.501 0.271 H9 085 38 085 H10 H10 H 0 1 N N N 1.812 7.110 14.738 7.614 -1.009 0.269 H10 085 39 085 H11 H11 H 0 1 N N N 1.534 7.138 13.028 8.878 0.094 0.188 H11 085 40 085 H13 H13 H 0 1 N N N 8.048 10.407 6.921 -0.015 -3.902 -0.560 H13 085 41 085 H14 H14 H 0 1 N N N 9.550 11.839 5.571 -1.662 -5.750 -0.372 H14 085 42 085 H15 H15 H 0 1 N N N 8.708 12.838 3.445 -3.959 -5.226 0.419 H15 085 43 085 H16 H16 H 0 1 N N N 6.396 12.291 2.700 -4.541 -2.906 0.992 H16 085 44 085 H17 H17 H 0 1 N N N 1.103 5.527 1.251 -6.158 4.246 0.560 H17 085 45 # # 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 085 OAR CAN SING N N 1 085 OAR CAY SING N N 2 085 CAN OAS SING N N 3 085 CAY CAL DOUB Y N 4 085 CAY CAZ SING Y N 5 085 CAL CAK SING Y N 6 085 OAS CAZ SING N N 7 085 CAZ CAM DOUB Y N 8 085 CAK CAW DOUB Y N 9 085 CAE CAC DOUB Y N 10 085 CAE NAO SING Y N 11 085 CAC CAD SING Y N 12 085 NAO CAX DOUB Y N 13 085 CAM CAW SING Y N 14 085 CAW CBB SING N N 15 085 CAD CAF DOUB Y N 16 085 CAX CAF SING Y N 17 085 CAX CBC SING N N 18 085 CBB CBC DOUB Y N 19 085 CBB NAP SING Y N 20 085 CBC NAQ SING Y N 21 085 NAP CBA SING Y N 22 085 NAQ CBA DOUB Y N 23 085 CBA CAV SING N N 24 085 CAV CAI DOUB Y N 25 085 CAV CAJ SING Y N 26 085 CAI CAG SING Y N 27 085 CAJ CAH DOUB Y N 28 085 CAG CAU DOUB Y N 29 085 CAH CAU SING Y N 30 085 CAU CAT SING N N 31 085 CAT NAA SING N N 32 085 CAT OAB DOUB N N 33 085 CAM H1 SING N N 34 085 CAN H2 SING N N 35 085 CAL H3 SING N N 36 085 CAK H4 SING N N 37 085 NAP H5 SING N N 38 085 CAJ H6 SING N N 39 085 CAH H7 SING N N 40 085 CAI H8 SING N N 41 085 CAG H9 SING N N 42 085 NAA H10 SING N N 43 085 NAA H11 SING N N 44 085 CAF H13 SING N N 45 085 CAD H14 SING N N 46 085 CAC H15 SING N N 47 085 CAE H16 SING N N 48 085 CAN H17 SING N N 49 # # 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 085 SMILES ACDLabs 12.01 "O=C(N)c1ccc(cc1)c5nc(c2ncccc2)c(c3ccc4OCOc4c3)n5" 085 InChI InChI 1.03 "InChI=1S/C22H16N4O3/c23-21(27)13-4-6-14(7-5-13)22-25-19(20(26-22)16-3-1-2-10-24-16)15-8-9-17-18(11-15)29-12-28-17/h1-11H,12H2,(H2,23,27)(H,25,26)" 085 InChIKey InChI 1.03 FHYUGAJXYORMHI-UHFFFAOYSA-N 085 SMILES_CANONICAL CACTVS 3.370 "NC(=O)c1ccc(cc1)c2[nH]c(c3ccc4OCOc4c3)c(n2)c5ccccn5" 085 SMILES CACTVS 3.370 "NC(=O)c1ccc(cc1)c2[nH]c(c3ccc4OCOc4c3)c(n2)c5ccccn5" 085 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccnc(c1)c2c([nH]c(n2)c3ccc(cc3)C(=O)N)c4ccc5c(c4)OCO5" 085 SMILES "OpenEye OEToolkits" 1.7.2 "c1ccnc(c1)c2c([nH]c(n2)c3ccc(cc3)C(=O)N)c4ccc5c(c4)OCO5" # # 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 085 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[5-(1,3-benzodioxol-5-yl)-4-(pyridin-2-yl)-1H-imidazol-2-yl]benzamide" 085 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "4-[5-(1,3-benzodioxol-5-yl)-4-pyridin-2-yl-1H-imidazol-2-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 085 "Create component" 2011-10-11 RCSB 085 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 085 _pdbx_chem_comp_synonyms.name SB431542 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##