data_84J # _chem_comp.id 84J _chem_comp.name "[(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 Br N3 O5 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-23 _chem_comp.pdbx_modified_date 2017-05-12 _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 454.212 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 84J _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 5U8C _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 84J CAY C1 C 0 1 N N S -11.253 19.071 -49.082 -0.970 1.275 0.817 CAY 84J 1 84J CAA C2 C 0 1 N N N -10.917 20.250 -48.183 -1.053 2.794 0.982 CAA 84J 2 84J NAQ N1 N 0 1 N N N -10.968 19.346 -50.463 -0.149 0.955 -0.358 NAQ 84J 3 84J CAZ C3 C 0 1 N N R -9.579 19.371 -50.887 1.273 0.865 0.002 CAZ 84J 4 84J PBA P1 P 0 1 N N N -9.618 19.738 -52.640 2.156 2.323 -0.645 PBA 84J 5 84J OAE O1 O 0 1 N N N -10.387 18.617 -53.309 2.148 2.288 -2.125 OAE 84J 6 84J OAF O2 O 0 1 N N N -8.198 19.855 -53.160 1.425 3.663 -0.136 OAF 84J 7 84J OAB O3 O 0 1 N N N -10.336 21.051 -52.798 3.677 2.307 -0.117 OAB 84J 8 84J CAV C4 C 0 1 Y N N -8.807 18.161 -50.416 1.864 -0.386 -0.594 CAV 84J 9 84J CAX C5 C 0 1 Y N N -9.333 16.877 -50.547 3.103 -0.865 -0.140 CAX 84J 10 84J NAP N2 N 0 1 Y N N -10.508 16.644 -51.193 3.778 -0.224 0.825 NAP 84J 11 84J CAT C6 C 0 1 Y N N -10.975 15.428 -51.321 4.937 -0.693 1.233 CAT 84J 12 84J OAD O4 O 0 1 N N N -12.162 15.260 -51.997 5.619 -0.045 2.209 OAD 84J 13 84J CAS C7 C 0 1 Y N N -10.304 14.381 -50.784 5.476 -1.867 0.664 CAS 84J 14 84J OAC O5 O 0 1 N N N -10.805 13.105 -50.874 6.672 -2.338 1.096 OAC 84J 15 84J NAO N3 N 0 1 Y N N -9.150 14.558 -50.163 4.825 -2.508 -0.283 NAO 84J 16 84J CAW C8 C 0 1 Y N N -8.607 15.784 -50.001 3.643 -2.043 -0.711 CAW 84J 17 84J CAN C9 C 0 1 Y N N -7.395 16.030 -49.367 2.929 -2.708 -1.721 CAN 84J 18 84J CAH C10 C 0 1 Y N N -6.910 17.322 -49.232 1.729 -2.215 -2.137 CAH 84J 19 84J CAK C11 C 0 1 Y N N -7.607 18.401 -49.773 1.196 -1.060 -1.571 CAK 84J 20 84J CAL C12 C 0 1 Y N N -13.746 19.602 -48.889 -2.971 0.789 -0.607 CAL 84J 21 84J CAI C13 C 0 1 Y N N -15.081 19.200 -48.878 -4.242 0.274 -0.779 CAI 84J 22 84J CAR C14 C 0 1 Y N N -15.384 17.841 -49.025 -4.901 -0.312 0.286 CAR 84J 23 84J BRAG BR1 BR 0 0 N N N -17.210 17.248 -49.029 -6.639 -1.018 0.051 BRAG 84J 24 84J CAJ C15 C 0 1 Y N N -14.371 16.907 -49.188 -4.287 -0.383 1.524 CAJ 84J 25 84J CAM C16 C 0 1 Y N N -13.054 17.323 -49.196 -3.016 0.132 1.696 CAM 84J 26 84J CAU C17 C 0 1 Y N N -12.727 18.665 -49.034 -2.356 0.714 0.629 CAU 84J 27 84J H1 H1 H 0 1 N N N -10.653 18.210 -48.754 -0.518 0.837 1.707 H1 84J 28 84J H2 H2 H 0 1 N N N -11.151 19.994 -47.139 -0.074 3.183 1.261 H2 84J 29 84J H3 H3 H 0 1 N N N -9.846 20.485 -48.272 -1.368 3.245 0.041 H3 84J 30 84J H4 H4 H 0 1 N N N -11.511 21.124 -48.488 -1.776 3.036 1.761 H4 84J 31 84J H5 H5 H 0 1 N N N -11.358 20.243 -50.673 -0.294 1.628 -1.095 H5 84J 32 84J H7 H7 H 0 1 N N N -9.105 20.254 -50.434 1.371 0.833 1.087 H7 84J 33 84J H8 H8 H 0 1 N N N -8.047 19.191 -53.823 0.540 3.793 -0.504 H8 84J 34 84J H9 H9 H 0 1 N N N -11.137 20.917 -53.291 4.179 1.526 -0.387 H9 84J 35 84J H12 H12 H 0 1 N N N -6.823 15.203 -48.974 3.329 -3.607 -2.166 H12 84J 36 84J H13 H13 H 0 1 N N N -5.984 17.494 -48.703 1.183 -2.729 -2.914 H13 84J 37 84J H14 H14 H 0 1 N N N -7.217 19.405 -49.691 0.241 -0.690 -1.916 H14 84J 38 84J H15 H15 H 0 1 N N N -13.501 20.649 -48.784 -2.456 1.247 -1.439 H15 84J 39 84J H16 H16 H 0 1 N N N -15.871 19.927 -48.758 -4.720 0.330 -1.746 H16 84J 40 84J H17 H17 H 0 1 N N N -14.611 15.861 -49.308 -4.801 -0.841 2.356 H17 84J 41 84J H18 H18 H 0 1 N N N -12.267 16.596 -49.330 -2.537 0.077 2.662 H18 84J 42 84J H6 H6 H 0 1 N N N -12.484 16.105 -52.287 5.405 -0.343 3.104 H6 84J 43 84J H10 H10 H 0 1 N N N -10.209 12.500 -50.449 6.606 -2.960 1.833 H10 84J 44 # 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 84J OAE PBA DOUB N N 1 84J OAF PBA SING N N 2 84J OAB PBA SING N N 3 84J PBA CAZ SING N N 4 84J OAD CAT SING N N 5 84J CAT NAP DOUB Y N 6 84J CAT CAS SING Y N 7 84J NAP CAX SING Y N 8 84J CAZ NAQ SING N N 9 84J CAZ CAV SING N N 10 84J OAC CAS SING N N 11 84J CAS NAO DOUB Y N 12 84J CAX CAV DOUB Y N 13 84J CAX CAW SING Y N 14 84J NAQ CAY SING N N 15 84J CAV CAK SING Y N 16 84J NAO CAW SING Y N 17 84J CAW CAN DOUB Y N 18 84J CAK CAH DOUB Y N 19 84J CAN CAH SING Y N 20 84J CAM CAJ DOUB Y N 21 84J CAM CAU SING Y N 22 84J CAJ CAR SING Y N 23 84J CAY CAU SING N N 24 84J CAY CAA SING N N 25 84J CAU CAL DOUB Y N 26 84J BRAG CAR SING N N 27 84J CAR CAI DOUB Y N 28 84J CAL CAI SING Y N 29 84J CAY H1 SING N N 30 84J CAA H2 SING N N 31 84J CAA H3 SING N N 32 84J CAA H4 SING N N 33 84J NAQ H5 SING N N 34 84J CAZ H7 SING N N 35 84J OAF H8 SING N N 36 84J OAB H9 SING N N 37 84J CAN H12 SING N N 38 84J CAH H13 SING N N 39 84J CAK H14 SING N N 40 84J CAL H15 SING N N 41 84J CAI H16 SING N N 42 84J CAJ H17 SING N N 43 84J CAM H18 SING N N 44 84J OAD H6 SING N N 45 84J OAC H10 SING N N 46 # 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 84J SMILES ACDLabs 12.01 "C(c1ccc(Br)cc1)(C)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(O)O" 84J InChI InChI 1.03 "InChI=1S/C17H17BrN3O5P/c1-9(10-5-7-11(18)8-6-10)19-17(27(24,25)26)12-3-2-4-13-14(12)21-16(23)15(22)20-13/h2-9,17,19H,1H3,(H,20,22)(H,21,23)(H2,24,25,26)/t9-,17+/m0/s1" 84J InChIKey InChI 1.03 XXZGNAZRWCBSBK-HUTHGQBESA-N 84J SMILES_CANONICAL CACTVS 3.385 "C[C@H](N[C@@H](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3" 84J SMILES CACTVS 3.385 "C[CH](N[CH](c1cccc2nc(O)c(O)nc12)[P](O)(O)=O)c3ccc(Br)cc3" 84J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H](c1ccc(cc1)Br)N[C@@H](c2cccc3c2nc(c(n3)O)O)P(=O)(O)O" 84J SMILES "OpenEye OEToolkits" 2.0.6 "CC(c1ccc(cc1)Br)NC(c2cccc3c2nc(c(n3)O)O)P(=O)(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 84J "SYSTEMATIC NAME" ACDLabs 12.01 "[(R)-{[(1S)-1-(4-bromophenyl)ethyl]amino}(2,3-dihydroxyquinoxalin-5-yl)methyl]phosphonic acid" 84J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(~{R})-[2,3-bis(oxidanyl)quinoxalin-5-yl]-[[(1~{S})-1-(4-bromophenyl)ethyl]amino]methyl]phosphonic 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 84J "Create component" 2016-12-23 RCSB 84J "Initial release" 2017-05-17 RCSB #