data_H70 # _chem_comp.id H70 _chem_comp.name "2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H4 Br3 Cl2 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms TRIBROMODICHLOROPSEUDILIN _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-08-10 _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 464.763 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H70 _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 2XO8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 H70 CH CH C 0 1 Y N N 66.889 48.156 -49.941 3.843 -0.221 -0.924 CH H70 1 H70 CG CG C 0 1 Y N N 67.457 47.383 -47.633 1.725 0.551 -0.072 CG H70 2 H70 CD1 CD1 C 0 1 Y N N 68.400 47.032 -46.579 0.248 0.514 -0.087 CD1 H70 3 H70 CD2 CD2 C 0 1 Y N N 66.072 47.267 -47.346 2.397 1.394 0.814 CD2 H70 4 H70 CE2 CE2 C 0 1 Y N N 65.107 47.582 -48.312 3.777 1.424 0.825 CE2 H70 5 H70 CR CR C 0 1 Y N N 67.890 47.832 -48.938 2.458 -0.261 -0.946 CR H70 6 H70 O O O 0 1 N N N 69.222 47.965 -49.282 1.813 -1.086 -1.813 O H70 7 H70 C3 C3 C 0 1 Y N N 65.498 48.029 -49.620 4.498 0.619 -0.042 C3 H70 8 H70 C7 C7 C 0 1 Y N N 69.062 46.484 -44.484 -1.876 1.128 -0.324 C7 H70 9 H70 C8 C8 C 0 1 Y N N 70.224 46.515 -45.292 -1.872 -0.157 0.095 C8 H70 10 H70 C9 C9 C 0 1 Y N N 69.802 46.864 -46.635 -0.532 -0.552 0.250 C9 H70 11 H70 N11 N11 N 0 1 Y N N 67.979 46.798 -45.275 -0.582 1.550 -0.437 N11 H70 12 H70 BR1 BR1 BR 0 0 N N N 70.889 47.048 -48.122 0.077 -2.249 0.819 BR1 H70 13 H70 BR2 BR2 BR 0 0 N N N 71.926 46.172 -44.720 -3.396 -1.230 0.416 BR2 H70 14 H70 CL1 CL1 CL 0 0 N N N 63.473 47.412 -47.891 4.611 2.473 1.927 CL1 H70 15 H70 BR3 BR3 BR 0 0 N N N 68.913 46.100 -42.678 -3.413 2.166 -0.693 BR3 H70 16 H70 CL2 CL2 CL 0 0 N N N 67.321 48.685 -51.495 4.756 -1.231 -2.001 CL2 H70 17 H70 H3 H3 H 0 1 N N N 64.747 48.268 -50.358 5.578 0.647 -0.028 H3 H70 18 H70 HD2 HD2 H 0 1 N N N 65.757 46.931 -46.369 1.837 2.023 1.492 HD2 H70 19 H70 H11 H11 H 0 1 N N N 67.032 46.850 -44.959 -0.298 2.434 -0.717 H11 H70 20 H70 H H H 0 1 N N N 69.304 47.996 -50.228 1.635 -1.968 -1.458 H H70 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 H70 CH CR SING Y N 1 H70 CH C3 DOUB Y N 2 H70 CH CL2 SING N N 3 H70 CG CD1 SING Y N 4 H70 CG CD2 SING Y N 5 H70 CG CR DOUB Y N 6 H70 CD1 C9 DOUB Y N 7 H70 CD1 N11 SING Y N 8 H70 CD2 CE2 DOUB Y N 9 H70 CE2 C3 SING Y N 10 H70 CE2 CL1 SING N N 11 H70 CR O SING N N 12 H70 C7 C8 DOUB Y N 13 H70 C7 N11 SING Y N 14 H70 C7 BR3 SING N N 15 H70 C8 C9 SING Y N 16 H70 C8 BR2 SING N N 17 H70 C9 BR1 SING N N 18 H70 C3 H3 SING N N 19 H70 CD2 HD2 SING N N 20 H70 N11 H11 SING N N 21 H70 O H 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 H70 SMILES ACDLabs 10.04 "Brc2c(c1cc(Cl)cc(Cl)c1O)nc(Br)c2Br" H70 SMILES_CANONICAL CACTVS 3.352 "Oc1c(Cl)cc(Cl)cc1c2[nH]c(Br)c(Br)c2Br" H70 SMILES CACTVS 3.352 "Oc1c(Cl)cc(Cl)cc1c2[nH]c(Br)c(Br)c2Br" H70 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Cl)Cl" H70 SMILES "OpenEye OEToolkits" 1.6.1 "c1c(cc(c(c1c2c(c(c([nH]2)Br)Br)Br)O)Cl)Cl" H70 InChI InChI 1.03 "InChI=1S/C10H4Br3Cl2NO/c11-6-7(12)10(13)16-8(6)4-1-3(14)2-5(15)9(4)17/h1-2,16-17H" H70 InChIKey InChI 1.03 KMUJMUQZYHMNDR-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 H70 "SYSTEMATIC NAME" ACDLabs 10.04 "2,4-dichloro-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol" H70 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "2,4-dichloro-6-(3,4,5-tribromo-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 H70 "Create component" 2010-08-10 EBI H70 "Modify aromatic_flag" 2011-06-04 RCSB H70 "Modify descriptor" 2011-06-04 RCSB H70 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id H70 _pdbx_chem_comp_synonyms.name TRIBROMODICHLOROPSEUDILIN _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##