data_2JM # _chem_comp.id 2JM _chem_comp.name "2-bromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H5 Br4 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-11-01 _chem_comp.pdbx_modified_date 2014-01-24 _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 474.769 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2JM _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 4NAN _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 2JM C4 C4 C 0 1 Y N N 4.537 24.831 -21.316 2.360 0.489 -0.071 C4 2JM 1 2JM C5 C5 C 0 1 Y N N 4.168 25.947 -21.981 3.694 0.683 0.247 C5 2JM 2 2JM C6 C6 C 0 1 Y N N 3.888 27.075 -21.289 4.040 1.300 1.436 C6 2JM 3 2JM C10 C10 C 0 1 Y N N 5.047 23.560 -19.289 -0.062 0.718 0.484 C10 2JM 4 2JM C13 C13 C 0 1 Y N N 6.383 21.848 -18.924 -2.191 1.123 -0.013 C13 2JM 5 2JM BR1 BR1 BR 0 0 N N N 7.958 20.614 -19.130 -3.800 2.037 -0.399 BR1 2JM 6 2JM C12 C12 C 0 1 Y N N 5.338 21.707 -18.059 -2.038 -0.219 0.046 C12 2JM 7 2JM BR2 BR2 BR 0 0 N N N 5.138 20.185 -16.787 -3.391 -1.509 -0.243 BR2 2JM 8 2JM C11 C11 C 0 1 Y N N 4.496 22.775 -18.291 -0.694 -0.483 0.359 C11 2JM 9 2JM BR3 BR3 BR 0 0 N N N 2.756 23.199 -17.418 0.093 -2.190 0.569 BR3 2JM 10 2JM N14 N14 N 0 1 Y N N 6.226 22.975 -19.652 -0.986 1.707 0.254 N14 2JM 11 2JM C3 C3 C 0 1 Y N N 4.590 24.814 -19.932 1.365 0.920 0.814 C3 2JM 12 2JM C2 C2 C 0 1 Y N N 4.301 25.965 -19.218 1.726 1.542 2.010 C2 2JM 13 2JM O2 O2 O 0 1 N N N 4.778 23.777 -22.119 2.018 -0.112 -1.241 O2 2JM 14 2JM BR8 BR8 BR 0 0 N N N 4.068 25.753 -23.855 5.043 0.102 -0.944 BR8 2JM 15 2JM C1 C1 C 0 1 Y N N 3.948 27.080 -19.911 3.059 1.727 2.313 C1 2JM 16 2JM H1 H1 H 0 1 N N N 3.616 27.976 -21.818 5.082 1.449 1.680 H1 2JM 17 2JM H2 H2 H 0 1 N N N 6.864 23.322 -20.339 -0.812 2.661 0.278 H2 2JM 18 2JM H3 H3 H 0 1 N N N 4.355 25.976 -18.139 0.963 1.877 2.697 H3 2JM 19 2JM H4 H4 H 0 1 N N N 5.032 23.028 -21.592 1.904 0.501 -1.980 H4 2JM 20 2JM H5 H5 H 0 1 N N N 3.710 27.986 -19.373 3.338 2.208 3.239 H5 2JM 21 # 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 2JM BR8 C5 SING N N 1 2JM O2 C4 SING N N 2 2JM C5 C4 DOUB Y N 3 2JM C5 C6 SING Y N 4 2JM C4 C3 SING Y N 5 2JM C6 C1 DOUB Y N 6 2JM C3 C10 SING N N 7 2JM C3 C2 DOUB Y N 8 2JM C1 C2 SING Y N 9 2JM N14 C10 SING Y N 10 2JM N14 C13 SING Y N 11 2JM C10 C11 DOUB Y N 12 2JM BR1 C13 SING N N 13 2JM C13 C12 DOUB Y N 14 2JM C11 C12 SING Y N 15 2JM C11 BR3 SING N N 16 2JM C12 BR2 SING N N 17 2JM C6 H1 SING N N 18 2JM N14 H2 SING N N 19 2JM C2 H3 SING N N 20 2JM O2 H4 SING N N 21 2JM C1 H5 SING N N 22 # 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 2JM SMILES ACDLabs 12.01 "Brc2c(c1cccc(Br)c1O)nc(Br)c2Br" 2JM InChI InChI 1.03 "InChI=1S/C10H5Br4NO/c11-5-3-1-2-4(9(5)16)8-6(12)7(13)10(14)15-8/h1-3,15-16H" 2JM InChIKey InChI 1.03 ICQYFNOAENEHOW-UHFFFAOYSA-N 2JM SMILES_CANONICAL CACTVS 3.385 "Oc1c(Br)cccc1c2[nH]c(Br)c(Br)c2Br" 2JM SMILES CACTVS 3.385 "Oc1c(Br)cccc1c2[nH]c(Br)c(Br)c2Br" 2JM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Br)O)c2c(c(c([nH]2)Br)Br)Br" 2JM SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)Br)O)c2c(c(c([nH]2)Br)Br)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 2JM "SYSTEMATIC NAME" ACDLabs 12.01 "2-bromo-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol" 2JM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-bromanyl-6-[3,4,5-tris(bromanyl)-1H-pyrrol-2-yl]phenol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2JM "Create component" 2013-11-01 RCSB 2JM "Initial release" 2014-01-29 RCSB #