data_H4E # _chem_comp.id H4E _chem_comp.name "ethyl 4-azanyl-3-bromanyl-benzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H10 Br N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-15 _chem_comp.pdbx_modified_date 2019-07-05 _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 244.085 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H4E _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 6I6F _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 H4E C2 C1 C 0 1 Y N N 0.853 7.022 3.666 -1.652 -1.482 0.001 C2 H4E 1 H4E C3 C2 C 0 1 Y N N 1.212 7.629 4.889 -0.744 -2.537 0.001 C3 H4E 2 H4E C4 C3 C 0 1 Y N N 2.383 8.376 5.012 0.609 -2.282 0.001 C4 H4E 3 H4E C5 C4 C 0 1 Y N N 3.245 8.534 3.897 1.071 -0.962 0.000 C5 H4E 4 H4E C6 C5 C 0 1 Y N N 2.872 7.919 2.659 0.155 0.096 -0.000 C6 H4E 5 H4E C7 C6 C 0 1 Y N N 1.698 7.172 2.548 -1.196 -0.166 0.001 C7 H4E 6 H4E C12 C7 C 0 1 N N N 5.983 10.869 2.747 4.400 0.783 -0.000 C12 H4E 7 H4E N1 N1 N 0 1 N N N -0.335 6.284 3.617 -3.018 -1.743 -0.004 N1 H4E 8 H4E BR8 BR1 BR 0 0 N N N 1.279 6.382 0.870 -2.435 1.263 0.000 BR8 H4E 9 H4E C9 C8 C 0 1 N N N 4.490 9.339 3.999 2.518 -0.686 0.000 C9 H4E 10 H4E O10 O1 O 0 1 N N N 4.987 9.624 5.080 3.312 -1.606 0.001 O10 H4E 11 H4E O11 O2 O 0 1 N N N 5.061 9.757 2.849 2.961 0.586 -0.000 O11 H4E 12 H4E C13 C9 C 0 1 N N N 5.836 11.377 1.312 4.710 2.282 -0.001 C13 H4E 13 H4E H1 H1 H 0 1 N N N 0.566 7.512 5.747 -1.100 -3.556 0.002 H1 H4E 14 H4E H2 H2 H 0 1 N N N 2.634 8.835 5.957 1.313 -3.101 0.001 H2 H4E 15 H4E H3 H3 H 0 1 N N N 3.510 8.035 1.796 0.508 1.116 -0.000 H3 H4E 16 H4E H4 H4 H 0 1 N N N 7.014 10.534 2.935 4.830 0.324 0.890 H4 H4E 17 H4E H5 H5 H 0 1 N N N 5.717 11.658 3.465 4.830 0.323 -0.890 H5 H4E 18 H4E H6 H6 H 0 1 N N N -0.779 6.306 4.513 -3.337 -2.660 -0.007 H6 H4E 19 H4E H7 H7 H 0 1 N N N -0.946 6.682 2.933 -3.652 -1.009 -0.004 H7 H4E 20 H4E H8 H8 H 0 1 N N N 6.511 12.231 1.154 4.280 2.741 -0.891 H8 H4E 21 H4E H9 H9 H 0 1 N N N 6.094 10.571 0.610 4.280 2.742 0.889 H9 H4E 22 H4E H10 H10 H 0 1 N N N 4.797 11.695 1.140 5.790 2.429 -0.001 H10 H4E 23 # # 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 H4E BR8 C7 SING N N 1 H4E C13 C12 SING N N 2 H4E C7 C6 DOUB Y N 3 H4E C7 C2 SING Y N 4 H4E C6 C5 SING Y N 5 H4E C12 O11 SING N N 6 H4E O11 C9 SING N N 7 H4E N1 C2 SING N N 8 H4E C2 C3 DOUB Y N 9 H4E C5 C9 SING N N 10 H4E C5 C4 DOUB Y N 11 H4E C9 O10 DOUB N N 12 H4E C3 C4 SING Y N 13 H4E C3 H1 SING N N 14 H4E C4 H2 SING N N 15 H4E C6 H3 SING N N 16 H4E C12 H4 SING N N 17 H4E C12 H5 SING N N 18 H4E N1 H6 SING N N 19 H4E N1 H7 SING N N 20 H4E C13 H8 SING N N 21 H4E C13 H9 SING N N 22 H4E C13 H10 SING N N 23 # # 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 H4E InChI InChI 1.03 "InChI=1S/C9H10BrNO2/c1-2-13-9(12)6-3-4-8(11)7(10)5-6/h3-5H,2,11H2,1H3" H4E InChIKey InChI 1.03 NOGUJGZZMMKQOZ-UHFFFAOYSA-N H4E SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)c1ccc(N)c(Br)c1" H4E SMILES CACTVS 3.385 "CCOC(=O)c1ccc(N)c(Br)c1" H4E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1ccc(c(c1)Br)N" H4E SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1ccc(c(c1)Br)N" # _pdbx_chem_comp_identifier.comp_id H4E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "ethyl 4-azanyl-3-bromanyl-benzoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H4E "Create component" 2018-11-15 EBI H4E "Initial release" 2019-07-10 RCSB ##