data_WRB # _chem_comp.id WRB _chem_comp.name "1-[3-(4-BROMO-PHENOXY)-PROPOXY]-6,6-DIMETHYL-1.6-DIHYDRO-[1,3,5]TRIAZINE-2,4-DIAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 Br N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms BROMO-WR99210 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-11-29 _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 370.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code WRB _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1DG7 _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 WRB C1 C1 C 0 1 N N N 6.437 25.975 9.805 0.265 -1.173 4.855 C1 WRB 1 WRB N2 N2 N 0 1 N N N 6.247 26.310 8.428 0.483 -1.011 6.297 N2 WRB 2 WRB C3 C3 C 0 1 N N N 6.603 25.352 7.524 0.749 0.166 6.796 C3 WRB 3 WRB N4 N4 N 0 1 N N N 6.631 24.046 7.886 0.789 1.270 6.031 N4 WRB 4 WRB C5 C5 C 0 1 N N N 6.647 23.713 9.176 0.319 1.259 4.798 C5 WRB 5 WRB N6 N6 N 0 1 N N N 6.104 24.584 10.059 -0.239 0.098 4.317 N6 WRB 6 WRB O7 O7 O 0 1 N N N 6.425 24.228 11.421 -1.264 0.128 3.340 O7 WRB 7 WRB C8 C8 C 0 1 N N N 5.296 23.568 12.044 -0.620 0.092 2.065 C8 WRB 8 WRB C9 C9 C 0 1 N N N 5.513 23.520 13.560 -1.676 0.121 0.959 C9 WRB 9 WRB C10 C10 C 0 1 N N N 5.408 24.909 14.183 -0.987 0.082 -0.405 C10 WRB 10 WRB O11 O11 O 0 1 N N N 4.338 25.597 13.483 -1.974 0.109 -1.438 O11 WRB 11 WRB C12 C12 C 0 1 Y N N 3.698 26.661 14.242 -1.305 0.073 -2.621 C12 WRB 12 WRB C13 C13 C 0 1 Y N N 4.477 27.492 15.097 -2.008 0.088 -3.817 C13 WRB 13 WRB C14 C14 C 0 1 Y N N 3.861 28.699 15.585 -1.327 0.052 -5.018 C14 WRB 14 WRB C15 C15 C 0 1 Y N N 2.366 26.955 13.862 0.080 0.027 -2.634 C15 WRB 15 WRB C16 C16 C 0 1 Y N N 1.764 28.147 14.341 0.757 -0.014 -3.838 C16 WRB 16 WRB C17 C17 C 0 1 Y N N 2.493 29.037 15.207 0.054 0.000 -5.029 C17 WRB 17 WRB CM1 CM1 C 0 1 N N N 5.539 26.830 10.621 1.585 -1.535 4.171 CM1 WRB 18 WRB CM2 CM2 C 0 1 N N N 7.842 26.279 10.206 -0.762 -2.280 4.611 CM2 WRB 19 WRB NH1 NH1 N 0 1 N N N 6.558 25.648 6.212 0.995 0.280 8.149 NH1 WRB 20 WRB NH2 NH2 N 0 1 N N N 6.747 22.403 9.495 0.387 2.377 4.014 NH2 WRB 21 WRB BR BR BR 0 0 N N N 1.605 30.632 15.906 0.985 -0.049 -6.675 BR WRB 22 WRB H81 1H8 H 0 1 N N N 4.324 24.042 11.770 0.035 0.957 1.965 H81 WRB 23 WRB H82 2H8 H 0 1 N N N 5.105 22.558 11.611 -0.031 -0.821 1.981 H82 WRB 24 WRB H91 1H9 H 0 1 N N N 4.817 22.799 14.049 -2.332 -0.743 1.060 H91 WRB 25 WRB H92 2H9 H 0 1 N N N 6.479 23.028 13.818 -2.265 1.034 1.043 H92 WRB 26 WRB H101 1H10 H 0 0 N N N 5.268 24.886 15.289 -0.331 0.947 -0.506 H101 WRB 27 WRB H102 2H10 H 0 0 N N N 6.371 25.469 14.175 -0.398 -0.831 -0.489 H102 WRB 28 WRB H131 1H13 H 0 0 N N N 5.509 27.213 15.368 -3.088 0.128 -3.809 H131 WRB 29 WRB H141 1H14 H 0 0 N N N 4.437 29.365 16.248 -1.874 0.063 -5.949 H141 WRB 30 WRB H151 1H15 H 0 0 N N N 1.807 26.267 13.204 0.629 0.016 -1.704 H151 WRB 31 WRB H161 1H16 H 0 0 N N N 0.729 28.381 14.040 1.837 -0.054 -3.848 H161 WRB 32 WRB HM11 1HM1 H 0 0 N N N 5.687 26.568 11.694 1.961 -2.473 4.580 HM11 WRB 33 WRB HM12 2HM1 H 0 0 N N N 5.682 27.917 10.420 1.421 -1.645 3.100 HM12 WRB 34 WRB HM13 3HM1 H 0 0 N N N 4.472 26.756 10.304 2.314 -0.744 4.348 HM13 WRB 35 WRB HM21 1HM2 H 0 0 N N N 7.990 26.017 11.279 -0.388 -3.219 5.019 HM21 WRB 36 WRB HM22 2HM2 H 0 0 N N N 8.585 25.776 9.544 -1.700 -2.019 5.099 HM22 WRB 37 WRB HM23 3HM2 H 0 0 N N N 8.121 27.336 9.988 -0.928 -2.391 3.539 HM23 WRB 38 WRB HN11 1HN1 H 0 0 N N N 6.824 24.931 5.536 1.194 1.148 8.535 HN11 WRB 39 WRB HN12 2HN1 H 0 0 N N N 7.118 26.483 6.043 0.970 -0.507 8.715 HN12 WRB 40 WRB HN21 1HN2 H 0 0 N N N 6.759 22.148 10.482 0.784 3.190 4.363 HN21 WRB 41 WRB HN22 2HN2 H 0 0 N N N 7.570 22.010 9.039 0.038 2.357 3.109 HN22 WRB 42 # # 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 WRB C1 N2 SING N N 1 WRB C1 N6 SING N N 2 WRB C1 CM1 SING N N 3 WRB C1 CM2 SING N N 4 WRB N2 C3 DOUB N N 5 WRB C3 N4 SING N N 6 WRB C3 NH1 SING N N 7 WRB N4 C5 DOUB N N 8 WRB C5 N6 SING N N 9 WRB C5 NH2 SING N N 10 WRB N6 O7 SING N N 11 WRB O7 C8 SING N N 12 WRB C8 C9 SING N N 13 WRB C8 H81 SING N N 14 WRB C8 H82 SING N N 15 WRB C9 C10 SING N N 16 WRB C9 H91 SING N N 17 WRB C9 H92 SING N N 18 WRB C10 O11 SING N N 19 WRB C10 H101 SING N N 20 WRB C10 H102 SING N N 21 WRB O11 C12 SING N N 22 WRB C12 C13 DOUB Y N 23 WRB C12 C15 SING Y N 24 WRB C13 C14 SING Y N 25 WRB C13 H131 SING N N 26 WRB C14 C17 DOUB Y N 27 WRB C14 H141 SING N N 28 WRB C15 C16 DOUB Y N 29 WRB C15 H151 SING N N 30 WRB C16 C17 SING Y N 31 WRB C16 H161 SING N N 32 WRB C17 BR SING N N 33 WRB CM1 HM11 SING N N 34 WRB CM1 HM12 SING N N 35 WRB CM1 HM13 SING N N 36 WRB CM2 HM21 SING N N 37 WRB CM2 HM22 SING N N 38 WRB CM2 HM23 SING N N 39 WRB NH1 HN11 SING N N 40 WRB NH1 HN12 SING N N 41 WRB NH2 HN21 SING N N 42 WRB NH2 HN22 SING N N 43 # # 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 WRB SMILES ACDLabs 10.04 "Brc2ccc(OCCCON1C(=NC(=NC1(C)C)N)N)cc2" WRB SMILES_CANONICAL CACTVS 3.341 "CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(Br)cc2" WRB SMILES CACTVS 3.341 "CC1(C)N=C(N)N=C(N)N1OCCCOc2ccc(Br)cc2" WRB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1(N=C(N=C(N1OCCCOc2ccc(cc2)Br)N)N)C" WRB SMILES "OpenEye OEToolkits" 1.5.0 "CC1(N=C(N=C(N1OCCCOc2ccc(cc2)Br)N)N)C" WRB InChI InChI 1.03 "InChI=1S/C14H20BrN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)" WRB InChIKey InChI 1.03 MPXYCOHVHSXSDC-UHFFFAOYSA-N # # 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 WRB "SYSTEMATIC NAME" ACDLabs 10.04 "1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine" WRB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1-[3-(4-bromophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site WRB "Create component" 1999-11-29 RCSB WRB "Modify descriptor" 2011-06-04 RCSB WRB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id WRB _pdbx_chem_comp_synonyms.name BROMO-WR99210 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##