data_BG0 # _chem_comp.id BG0 _chem_comp.name "(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 Br N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-31 _chem_comp.pdbx_modified_date 2019-03-08 _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 417.257 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BG0 _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 6JCJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 BG0 C01 C1 C 0 1 N N N -12.741 -67.547 41.772 -3.028 3.051 -2.569 C01 BG0 1 BG0 O02 O1 O 0 1 N N N -13.340 -67.449 40.506 -3.419 1.806 -1.986 O02 BG0 2 BG0 C03 C2 C 0 1 Y N N -14.736 -67.326 40.378 -2.485 1.149 -1.247 C03 BG0 3 BG0 C04 C3 C 0 1 Y N N -15.639 -67.143 41.429 -1.220 1.691 -1.087 C04 BG0 4 BG0 C05 C4 C 0 1 Y N N -16.987 -67.040 41.146 -0.271 1.022 -0.336 C05 BG0 5 BG0 C06 C5 C 0 1 N N R -18.070 -66.839 42.216 1.104 1.613 -0.163 C06 BG0 6 BG0 C07 C6 C 0 1 N N N -18.544 -68.191 42.620 1.367 1.844 1.298 C07 BG0 7 BG0 C08 C7 C 0 1 N N N -18.934 -69.212 41.586 0.762 2.965 1.951 C08 BG0 8 BG0 N09 N1 N 0 1 N N N -19.215 -70.015 40.845 0.282 3.855 2.470 N09 BG0 9 BG0 C10 C8 C 0 1 N N N -18.426 -68.662 44.020 2.164 1.012 2.010 C10 BG0 10 BG0 N11 N2 N 0 1 N N N -19.249 -69.772 44.425 2.371 1.266 3.343 N11 BG0 11 BG0 O12 O2 O 0 1 N N N -18.260 -67.709 45.015 2.758 -0.055 1.450 O12 BG0 12 BG0 C13 C9 C 0 1 Y N N -17.658 -66.453 44.692 2.904 -0.118 0.103 C13 BG0 13 BG0 C14 C10 C 0 1 Y N N -17.193 -65.726 45.782 3.847 -0.987 -0.442 C14 BG0 14 BG0 N15 N3 N 0 1 N N N -17.359 -66.285 47.101 4.633 -1.787 0.401 N15 BG0 15 BG0 C16 C11 C 0 1 Y N N -16.600 -64.490 45.601 4.007 -1.062 -1.822 C16 BG0 16 BG0 N17 N4 N 0 1 N N N -16.120 -63.741 46.743 4.954 -1.935 -2.373 N17 BG0 17 BG0 C18 C12 C 0 1 Y N N -16.472 -63.989 44.288 3.227 -0.269 -2.651 C18 BG0 18 BG0 C19 C13 C 0 1 Y N N -16.936 -64.737 43.195 2.293 0.591 -2.106 C19 BG0 19 BG0 C20 C14 C 0 1 Y N N -17.536 -65.985 43.398 2.129 0.669 -0.734 C20 BG0 20 BG0 C21 C15 C 0 1 Y N N -17.443 -67.114 39.851 -0.581 -0.187 0.257 C21 BG0 21 BG0 C22 C16 C 0 1 Y N N -16.566 -67.287 38.807 -1.842 -0.734 0.101 C22 BG0 22 BG0 BR BR1 BR 0 0 N N N -17.225 -67.408 36.955 -2.265 -2.385 0.920 BR23 BG0 23 BG0 C24 C17 C 0 1 Y N N -15.225 -67.391 39.106 -2.800 -0.065 -0.646 C24 BG0 24 BG0 O25 O3 O 0 1 N N N -14.324 -67.560 38.093 -4.041 -0.601 -0.800 O25 BG0 25 BG0 C26 C18 C 0 1 N N N -14.245 -66.469 37.224 -5.025 -0.248 0.174 C26 BG0 26 BG0 H1 H1 H 0 1 N N N -11.651 -67.635 41.656 -2.736 3.745 -1.781 H1 BG0 27 BG0 H2 H2 H 0 1 N N N -12.976 -66.647 42.359 -2.185 2.888 -3.240 H2 BG0 28 BG0 H3 H3 H 0 1 N N N -13.127 -68.436 42.293 -3.864 3.468 -3.130 H3 BG0 29 BG0 H5 H5 H 0 1 N N N -18.908 -66.294 41.756 1.158 2.564 -0.694 H5 BG0 30 BG0 H8 H8 H 0 1 N N N -19.549 -69.638 45.369 1.948 2.032 3.762 H8 BG0 31 BG0 H9 H9 H 0 1 N N N -20.048 -69.830 43.826 2.939 0.679 3.866 H9 BG0 32 BG0 H11 H11 H 0 1 N N N -16.980 -65.656 47.780 4.521 -1.735 1.363 H11 BG0 33 BG0 H12 H12 H 0 1 N N N -18.332 -66.426 47.283 5.289 -2.392 0.022 H12 BG0 34 BG0 H13 H13 H 0 1 N N N -16.300 -64.257 47.580 5.498 -2.489 -1.792 H13 BG0 35 BG0 H14 H14 H 0 1 N N N -15.136 -63.587 46.651 5.064 -1.986 -3.336 H14 BG0 36 BG0 H15 H15 H 0 1 N N N -16.014 -63.025 44.123 3.349 -0.324 -3.723 H15 BG0 37 BG0 H16 H16 H 0 1 N N N -16.830 -64.348 42.193 1.687 1.207 -2.755 H16 BG0 38 BG0 H17 H17 H 0 1 N N N -18.502 -67.035 39.652 0.163 -0.707 0.842 H17 BG0 39 BG0 H18 H18 H 0 1 N N N -13.503 -66.678 36.439 -4.689 -0.566 1.161 H18 BG0 40 BG0 H19 H19 H 0 1 N N N -15.228 -66.296 36.762 -5.170 0.832 0.169 H19 BG0 41 BG0 H20 H20 H 0 1 N N N -13.942 -65.574 37.786 -5.967 -0.742 -0.066 H20 BG0 42 BG0 H7 H7 H 0 1 N N N -15.288 -67.083 42.448 -0.974 2.636 -1.550 H7 BG0 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 BG0 BR C22 SING N N 1 BG0 C26 O25 SING N N 2 BG0 O25 C24 SING N N 3 BG0 C22 C24 SING Y N 4 BG0 C22 C21 DOUB Y N 5 BG0 C24 C03 DOUB Y N 6 BG0 C21 C05 SING Y N 7 BG0 C03 O02 SING N N 8 BG0 C03 C04 SING Y N 9 BG0 O02 C01 SING N N 10 BG0 N09 C08 TRIP N N 11 BG0 C05 C04 DOUB Y N 12 BG0 C05 C06 SING N N 13 BG0 C08 C07 SING N N 14 BG0 C06 C07 SING N N 15 BG0 C06 C20 SING N N 16 BG0 C07 C10 DOUB N N 17 BG0 C19 C20 DOUB Y N 18 BG0 C19 C18 SING Y N 19 BG0 C20 C13 SING Y N 20 BG0 C10 N11 SING N N 21 BG0 C10 O12 SING N N 22 BG0 C18 C16 DOUB Y N 23 BG0 C13 O12 SING N N 24 BG0 C13 C14 DOUB Y N 25 BG0 C16 C14 SING Y N 26 BG0 C16 N17 SING N N 27 BG0 C14 N15 SING N N 28 BG0 C01 H1 SING N N 29 BG0 C01 H2 SING N N 30 BG0 C01 H3 SING N N 31 BG0 C06 H5 SING N N 32 BG0 N11 H8 SING N N 33 BG0 N11 H9 SING N N 34 BG0 N15 H11 SING N N 35 BG0 N15 H12 SING N N 36 BG0 N17 H13 SING N N 37 BG0 N17 H14 SING N N 38 BG0 C18 H15 SING N N 39 BG0 C19 H16 SING N N 40 BG0 C21 H17 SING N N 41 BG0 C26 H18 SING N N 42 BG0 C26 H19 SING N N 43 BG0 C26 H20 SING N N 44 BG0 C04 H7 SING N N 45 # # 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 BG0 SMILES ACDLabs 12.01 "COc3cc(C1C(=C(N)Oc2c(N)c(N)ccc12)C#N)cc(c3OC)Br" BG0 InChI InChI 1.03 "InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1" BG0 InChIKey InChI 1.03 JXONINOYTKKXQQ-CQSZACIVSA-N BG0 SMILES_CANONICAL CACTVS 3.385 "COc1cc(cc(Br)c1OC)[C@@H]2c3ccc(N)c(N)c3OC(=C2C#N)N" BG0 SMILES CACTVS 3.385 "COc1cc(cc(Br)c1OC)[CH]2c3ccc(N)c(N)c3OC(=C2C#N)N" BG0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)Br)[C@@H]2c3ccc(c(c3OC(=C2C#N)N)N)N" BG0 SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1OC)Br)C2c3ccc(c(c3OC(=C2C#N)N)N)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 BG0 "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-1-benzopyran-3-carbonitrile" BG0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{R})-2,7,8-tris(azanyl)-4-(3-bromanyl-4,5-dimethoxy-phenyl)-4~{H}-chromene-3-carbonitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BG0 "Create component" 2019-01-31 PDBJ BG0 "Initial release" 2019-03-13 RCSB ##