data_64L # _chem_comp.id 64L _chem_comp.name KB2115 _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 Br2 N O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-01-25 _chem_comp.pdbx_modified_date 2021-03-13 _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 487.139 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 64L _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 5HKB _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 64L C1 C1 C 0 1 N N N -2.363 -26.620 211.739 7.104 -0.449 0.312 C1 64L 1 64L C3 C2 C 0 1 N N N -2.348 -24.066 211.711 4.749 0.244 0.477 C3 64L 2 64L C4 C3 C 0 1 Y N N -0.622 -23.033 210.168 2.431 0.783 0.415 C4 64L 3 64L C5 C4 C 0 1 Y N N 0.750 -23.089 210.388 2.010 -0.515 0.158 C5 64L 4 64L C6 C5 C 0 1 Y N N 1.635 -23.144 209.315 0.731 -0.745 -0.313 C6 64L 5 64L C7 C6 C 0 1 Y N N 1.173 -23.132 208.012 -0.131 0.320 -0.531 C7 64L 6 64L C8 C7 C 0 1 Y N N 2.715 -22.094 206.480 -2.379 -0.107 -0.085 C8 64L 7 64L C9 C8 C 0 1 Y N N 2.389 -20.789 206.842 -2.091 -0.076 1.272 C9 64L 8 64L C10 C9 C 0 1 Y N N 3.133 -19.740 206.309 -3.096 -0.279 2.196 C10 64L 9 64L C11 C10 C 0 1 Y N N 4.183 -19.978 205.425 -4.395 -0.514 1.768 C11 64L 10 64L C13 C11 C 0 1 Y N N 3.770 -22.311 205.602 -3.678 -0.337 -0.513 C13 64L 11 64L C14 C12 C 0 1 N N N 5.637 -21.527 204.116 -6.093 -0.802 -0.053 C14 64L 12 64L C18 C13 C 0 1 Y N N -1.089 -23.035 208.863 1.566 1.849 0.203 C18 64L 13 64L BR2 BR1 BR 0 0 N N N -0.894 -23.098 206.004 -0.885 3.069 -0.571 BR2 64L 14 64L C17 C14 C 0 1 Y N N -0.196 -23.098 207.805 0.290 1.618 -0.274 C17 64L 15 64L O4 O1 O 0 1 N N N 2.047 -23.228 206.948 -1.389 0.093 -0.995 O4 64L 16 64L C12 C15 C 0 1 Y N N 4.510 -21.271 205.068 -4.683 -0.546 0.412 C12 64L 17 64L C16 C16 C 0 1 N N N 5.249 -21.825 202.687 -6.584 0.391 -0.876 C16 64L 18 64L C15 C17 C 0 1 N N N 6.810 -22.273 204.636 -6.124 -2.065 -0.916 C15 64L 19 64L O5 O2 O 0 1 N N N 4.926 -18.932 204.897 -5.385 -0.715 2.679 O5 64L 20 64L BR1 BR2 BR 0 0 N N N 3.531 -23.208 209.616 0.157 -2.513 -0.663 BR1 64L 21 64L N N1 N 0 1 N N N -1.540 -22.968 211.310 3.727 1.017 0.893 N 64L 22 64L O3 O3 O 0 1 N N N -3.116 -23.983 212.678 4.535 -0.707 -0.245 O3 64L 23 64L C2 C18 C 0 1 N N N -2.271 -25.351 210.955 6.157 0.559 0.910 C2 64L 24 64L O2 O4 O 0 1 N N N -1.310 -27.144 212.203 8.420 -0.368 0.567 O2 64L 25 64L O1 O5 O 0 1 N N N -3.489 -27.155 211.938 6.679 -1.334 -0.393 O1 64L 26 64L H1 H1 H 0 1 N N N 1.132 -23.090 211.398 2.681 -1.344 0.326 H1 64L 27 64L H2 H2 H 0 1 N N N 1.574 -20.595 207.524 -1.080 0.106 1.605 H2 64L 28 64L H3 H3 H 0 1 N N N 2.892 -18.724 206.586 -2.872 -0.255 3.253 H3 64L 29 64L H4 H4 H 0 1 N N N 4.021 -23.325 205.327 -3.903 -0.361 -1.569 H4 64L 30 64L H5 H5 H 0 1 N N N 6.058 -20.516 204.011 -6.742 -0.938 0.813 H5 64L 31 64L H6 H6 H 0 1 N N N -2.151 -22.987 208.670 1.893 2.858 0.403 H6 64L 32 64L H7 H7 H 0 1 N N N 4.373 -21.220 202.410 -6.562 1.290 -0.261 H7 64L 33 64L H8 H8 H 0 1 N N N 6.089 -21.580 202.020 -5.935 0.526 -1.741 H8 64L 34 64L H9 H9 H 0 1 N N N 5.002 -22.893 202.589 -7.604 0.205 -1.212 H9 64L 35 64L H10 H10 H 0 1 N N N 7.000 -21.978 205.679 -5.775 -2.915 -0.330 H10 64L 36 64L H11 H11 H 0 1 N N N 6.607 -23.353 204.592 -7.144 -2.250 -1.252 H11 64L 37 64L H12 H12 H 0 1 N N N 7.693 -22.041 204.023 -5.476 -1.929 -1.781 H12 64L 38 64L H13 H13 H 0 1 N N N 4.591 -18.107 205.227 -5.833 0.096 2.957 H13 64L 39 64L H14 H14 H 0 1 N N N -1.600 -22.115 211.828 3.888 1.736 1.524 H14 64L 40 64L H15 H15 H 0 1 N N N -3.095 -25.354 210.226 6.221 0.518 1.997 H15 64L 41 64L H16 H16 H 0 1 N N N -1.309 -25.362 210.422 6.427 1.558 0.567 H16 64L 42 64L H17 H17 H 0 1 N N N -1.533 -27.936 212.678 8.987 -1.040 0.164 H17 64L 43 # # 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 64L C16 C14 SING N N 1 64L C14 C15 SING N N 2 64L C14 C12 SING N N 3 64L O5 C11 SING N N 4 64L C12 C11 DOUB Y N 5 64L C12 C13 SING Y N 6 64L C11 C10 SING Y N 7 64L C13 C8 DOUB Y N 8 64L BR2 C17 SING N N 9 64L C10 C9 DOUB Y N 10 64L C8 C9 SING Y N 11 64L C8 O4 SING N N 12 64L O4 C7 SING N N 13 64L C17 C7 DOUB Y N 14 64L C17 C18 SING Y N 15 64L C7 C6 SING Y N 16 64L C18 C4 DOUB Y N 17 64L C6 BR1 SING N N 18 64L C6 C5 DOUB Y N 19 64L C4 C5 SING Y N 20 64L C4 N SING N N 21 64L C2 C3 SING N N 22 64L C2 C1 SING N N 23 64L N C3 SING N N 24 64L C3 O3 DOUB N N 25 64L C1 O1 DOUB N N 26 64L C1 O2 SING N N 27 64L C5 H1 SING N N 28 64L C9 H2 SING N N 29 64L C10 H3 SING N N 30 64L C13 H4 SING N N 31 64L C14 H5 SING N N 32 64L C18 H6 SING N N 33 64L C16 H7 SING N N 34 64L C16 H8 SING N N 35 64L C16 H9 SING N N 36 64L C15 H10 SING N N 37 64L C15 H11 SING N N 38 64L C15 H12 SING N N 39 64L O5 H13 SING N N 40 64L N H14 SING N N 41 64L C2 H15 SING N N 42 64L C2 H16 SING N N 43 64L O2 H17 SING N N 44 # # 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 64L SMILES ACDLabs 12.01 "C(=O)(O)CC(=O)Nc1cc(Br)c(c(c1)Br)Oc2ccc(c(c2)C(C)C)O" 64L InChI InChI 1.03 "InChI=1S/C18H17Br2NO5/c1-9(2)12-7-11(3-4-15(12)22)26-18-13(19)5-10(6-14(18)20)21-16(23)8-17(24)25/h3-7,9,22H,8H2,1-2H3,(H,21,23)(H,24,25)" 64L InChIKey InChI 1.03 VPCSYAVXDAUHLT-UHFFFAOYSA-N 64L SMILES_CANONICAL CACTVS 3.385 "CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O" 64L SMILES CACTVS 3.385 "CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(O)=O)cc2Br)ccc1O" 64L SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br" 64L SMILES "OpenEye OEToolkits" 2.0.4 "CC(C)c1cc(ccc1O)Oc2c(cc(cc2Br)NC(=O)CC(=O)O)Br" # # 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 64L "SYSTEMATIC NAME" ACDLabs 12.01 "3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid" 64L "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-[[3,5-bis(bromanyl)-4-(4-oxidanyl-3-propan-2-yl-phenoxy)phenyl]amino]-3-oxidanylidene-propanoic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 64L "Create component" 2016-01-25 RCSB 64L "Initial release" 2016-05-18 RCSB 64L "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 64L _pdbx_chem_comp_synonyms.name "3-({3,5-dibromo-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}amino)-3-oxopropanoic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##