data_7KY # _chem_comp.id 7KY _chem_comp.name "methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H18 Br Cl N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-07 _chem_comp.pdbx_modified_date 2018-01-05 _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 465.725 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KY _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 5TTZ _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 7KY CBB C1 C 0 1 N N N -116.629 123.535 41.398 3.951 2.455 2.950 CBB 7KY 1 7KY OBA O1 O 0 1 N N N -117.560 124.538 40.945 3.639 1.156 2.381 OBA 7KY 2 7KY CAJ C2 C 0 1 N N N -118.854 124.434 41.441 4.261 0.826 1.232 CAJ 7KY 3 7KY OAK O2 O 0 1 N N N -119.414 125.352 42.048 5.113 1.559 0.769 OAK 7KY 4 7KY CAE C3 C 0 1 Y N N -119.497 123.189 41.285 3.909 -0.422 0.537 CAE 7KY 5 7KY CAD C4 C 0 1 Y N N -119.888 122.507 42.444 4.534 -1.627 0.892 CAD 7KY 6 7KY OAI O3 O 0 1 N N N -119.632 123.101 43.632 5.466 -1.646 1.878 OAI 7KY 7 7KY CAC C5 C 0 1 Y N N -120.515 121.271 42.408 4.196 -2.797 0.233 CAC 7KY 8 7KY CAB C6 C 0 1 Y N N -120.771 120.697 41.174 3.244 -2.777 -0.774 CAB 7KY 9 7KY OAH O4 O 0 1 N N N -121.387 119.485 41.052 2.916 -3.926 -1.418 OAH 7KY 10 7KY CAA C7 C 0 1 Y N N -120.407 121.344 39.996 2.621 -1.582 -1.128 CAA 7KY 11 7KY CL1 CL1 CL 0 0 N N N -120.775 120.547 38.513 1.425 -1.570 -2.386 CLAG 7KY 12 7KY CAF C8 C 0 1 Y N N -119.759 122.592 40.027 2.944 -0.414 -0.478 CAF 7KY 13 7KY CAL C9 C 0 1 N N N -119.417 123.221 38.806 2.268 0.877 -0.864 CAL 7KY 14 7KY CAM C10 C 0 1 N N N -118.193 122.587 38.099 0.991 1.050 -0.040 CAM 7KY 15 7KY CAN C11 C 0 1 Y N N -118.420 122.438 36.571 0.311 2.336 -0.432 CAN 7KY 16 7KY NAR N1 N 0 1 Y N N -118.727 121.307 35.940 0.596 3.521 0.036 NAR 7KY 17 7KY CAQ C12 C 0 1 Y N N -118.825 121.590 34.640 -0.209 4.428 -0.537 CAQ 7KY 18 7KY CAP C13 C 0 1 Y N N -118.573 122.887 34.476 -1.024 3.781 -1.392 CAP 7KY 19 7KY NAO N2 N 0 1 Y N N -118.305 123.411 35.673 -0.691 2.455 -1.330 NAO 7KY 20 7KY CAS C14 C 0 1 N N N -117.994 124.822 35.949 -1.311 1.367 -2.089 CAS 7KY 21 7KY CAT C15 C 0 1 Y N N -116.647 125.102 36.070 -2.398 0.732 -1.260 CAT 7KY 22 7KY CAU C16 C 0 1 Y N N -116.273 126.109 36.950 -3.660 1.295 -1.228 CAU 7KY 23 7KY CAV C17 C 0 1 Y N N -114.936 126.439 37.104 -4.657 0.713 -0.468 CAV 7KY 24 7KY CAW C18 C 0 1 Y N N -113.974 125.761 36.368 -4.393 -0.433 0.259 CAW 7KY 25 7KY BR1 BR1 BR 0 0 N N N -112.170 126.209 36.577 -5.757 -1.230 1.299 BRAZ 7KY 26 7KY CAX C19 C 0 1 Y N N -114.349 124.757 35.481 -3.130 -0.996 0.227 CAX 7KY 27 7KY CAY C20 C 0 1 Y N N -115.690 124.424 35.325 -2.134 -0.417 -0.538 CAY 7KY 28 7KY H1 H1 H 0 1 N N N -115.644 123.716 40.944 3.324 2.629 3.824 H1 7KY 29 7KY H2 H2 H 0 1 N N N -116.542 123.584 42.493 5.000 2.481 3.244 H2 7KY 30 7KY H3 H3 H 0 1 N N N -116.991 122.539 41.103 3.763 3.231 2.208 H3 7KY 31 7KY H4 H4 H 0 1 N N N -119.478 124.029 43.496 5.102 -1.804 2.760 H4 7KY 32 7KY H5 H5 H 0 1 N N N -120.797 120.768 43.321 4.676 -3.726 0.504 H5 7KY 33 7KY H6 H6 H 0 1 N N N -121.587 119.142 41.915 2.187 -4.412 -1.008 H6 7KY 34 7KY H7 H7 H 0 1 N N N -119.190 124.278 39.011 2.941 1.712 -0.671 H7 7KY 35 7KY H8 H8 H 0 1 N N N -120.281 123.156 38.128 2.016 0.851 -1.924 H8 7KY 36 7KY H9 H9 H 0 1 N N N -118.010 121.592 38.530 0.320 0.212 -0.229 H9 7KY 37 7KY H10 H10 H 0 1 N N N -117.314 123.227 38.267 1.244 1.081 1.020 H10 7KY 38 7KY H11 H11 H 0 1 N N N -119.067 120.888 33.856 -0.205 5.491 -0.345 H11 7KY 39 7KY H12 H12 H 0 1 N N N -118.584 123.422 33.538 -1.791 4.224 -2.010 H12 7KY 40 7KY H13 H13 H 0 1 N N N -118.398 125.429 35.126 -1.741 1.764 -3.009 H13 7KY 41 7KY H14 H14 H 0 1 N N N -118.489 125.104 36.890 -0.557 0.618 -2.334 H14 7KY 42 7KY H15 H15 H 0 1 N N N -117.026 126.637 37.516 -3.867 2.190 -1.796 H15 7KY 43 7KY H16 H16 H 0 1 N N N -114.644 127.219 37.792 -5.643 1.154 -0.442 H16 7KY 44 7KY H17 H17 H 0 1 N N N -113.595 124.234 34.911 -2.922 -1.891 0.795 H17 7KY 45 7KY H18 H18 H 0 1 N N N -115.984 123.648 34.634 -1.148 -0.856 -0.563 H18 7KY 46 # 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 7KY CAP CAQ DOUB Y N 1 7KY CAP NAO SING Y N 2 7KY CAQ NAR SING Y N 3 7KY CAY CAX DOUB Y N 4 7KY CAY CAT SING Y N 5 7KY CAX CAW SING Y N 6 7KY NAO CAS SING N N 7 7KY NAO CAN SING Y N 8 7KY NAR CAN DOUB Y N 9 7KY CAS CAT SING N N 10 7KY CAT CAU DOUB Y N 11 7KY CAW BR1 SING N N 12 7KY CAW CAV DOUB Y N 13 7KY CAN CAM SING N N 14 7KY CAU CAV SING Y N 15 7KY CAM CAL SING N N 16 7KY CL1 CAA SING N N 17 7KY CAL CAF SING N N 18 7KY CAA CAF DOUB Y N 19 7KY CAA CAB SING Y N 20 7KY CAF CAE SING Y N 21 7KY OBA CBB SING N N 22 7KY OBA CAJ SING N N 23 7KY OAH CAB SING N N 24 7KY CAB CAC DOUB Y N 25 7KY CAE CAJ SING N N 26 7KY CAE CAD DOUB Y N 27 7KY CAJ OAK DOUB N N 28 7KY CAC CAD SING Y N 29 7KY CAD OAI SING N N 30 7KY CBB H1 SING N N 31 7KY CBB H2 SING N N 32 7KY CBB H3 SING N N 33 7KY OAI H4 SING N N 34 7KY CAC H5 SING N N 35 7KY OAH H6 SING N N 36 7KY CAL H7 SING N N 37 7KY CAL H8 SING N N 38 7KY CAM H9 SING N N 39 7KY CAM H10 SING N N 40 7KY CAQ H11 SING N N 41 7KY CAP H12 SING N N 42 7KY CAS H13 SING N N 43 7KY CAS H14 SING N N 44 7KY CAU H15 SING N N 45 7KY CAV H16 SING N N 46 7KY CAX H17 SING N N 47 7KY CAY H18 SING N N 48 # 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 7KY SMILES ACDLabs 12.01 "COC(=O)c1c(O)cc(O)c(c1CCc2nccn2Cc3ccc(Br)cc3)Cl" 7KY InChI InChI 1.03 "InChI=1S/C20H18BrClN2O4/c1-28-20(27)18-14(19(22)16(26)10-15(18)25)6-7-17-23-8-9-24(17)11-12-2-4-13(21)5-3-12/h2-5,8-10,25-26H,6-7,11H2,1H3" 7KY InChIKey InChI 1.03 FHDUIAYTJZAXNW-UHFFFAOYSA-N 7KY SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3" 7KY SMILES CACTVS 3.385 "COC(=O)c1c(O)cc(O)c(Cl)c1CCc2nccn2Cc3ccc(Br)cc3" 7KY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O" 7KY SMILES "OpenEye OEToolkits" 2.0.6 "COC(=O)c1c(cc(c(c1CCc2nccn2Cc3ccc(cc3)Br)Cl)O)O" # 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 7KY "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 2-(2-{1-[(4-bromophenyl)methyl]-1H-imidazol-2-yl}ethyl)-3-chloro-4,6-dihydroxybenzoate" 7KY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "methyl 2-[2-[1-[(4-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloranyl-4,6-bis(oxidanyl)benzoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7KY "Create component" 2016-11-07 RCSB 7KY "Initial release" 2018-01-10 RCSB #