data_LEB # _chem_comp.id LEB _chem_comp.name "1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H14 Br F3 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-08-09 _chem_comp.pdbx_modified_date 2020-02-14 _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 371.195 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LEB _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 6SI3 _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 LEB C4 C1 C 0 1 Y N N 91.579 95.046 -41.697 -2.770 1.210 -0.898 C4 LEB 1 LEB C5 C2 C 0 1 Y N N 91.522 94.392 -42.919 -1.549 0.579 -0.682 C5 LEB 2 LEB C6 C3 C 0 1 N N N 92.236 92.039 -42.283 0.149 2.421 -0.995 C6 LEB 3 LEB N1 N1 N 0 1 Y N N 91.816 93.075 -43.231 -0.245 1.040 -0.708 N1 LEB 4 LEB C7 C4 C 0 1 N N N 93.730 92.029 -42.116 0.202 3.219 0.310 C7 LEB 5 LEB C8 C5 C 0 1 Y N N 91.623 92.888 -44.590 0.634 0.010 -0.422 C8 LEB 6 LEB C9 C6 C 0 1 Y N N 91.191 94.093 -45.164 -0.111 -1.159 -0.203 C9 LEB 7 LEB C10 C7 C 0 1 Y N N 90.915 94.130 -46.528 0.539 -2.351 0.105 C10 LEB 8 LEB C11 C8 C 0 1 Y N N 91.079 92.988 -47.296 1.914 -2.379 0.195 C11 LEB 9 LEB C12 C9 C 0 1 Y N N 91.525 91.817 -46.699 2.652 -1.225 -0.021 C12 LEB 10 LEB C13 C10 C 0 1 Y N N 91.797 91.738 -45.346 2.021 -0.037 -0.327 C13 LEB 11 LEB C14 C11 C 0 1 Y N N 91.129 95.065 -44.087 -1.528 -0.789 -0.372 C14 LEB 12 LEB C15 C12 C 0 1 Y N N 90.800 96.415 -44.008 -2.721 -1.502 -0.283 C15 LEB 13 LEB BR BR1 BR 0 0 N N N 91.810 90.280 -47.781 4.538 -1.280 0.106 BR LEB 14 LEB F2 F1 F 0 1 N N N 94.127 90.979 -41.421 0.578 4.538 0.035 F2 LEB 15 LEB F1 F2 F 0 1 N N N 94.375 92.000 -43.283 -1.060 3.210 0.913 F1 LEB 16 LEB F F3 F 0 1 N N N 94.180 93.099 -41.467 1.136 2.638 1.174 F LEB 17 LEB C3 C13 C 0 1 Y N N 91.246 96.390 -41.647 -3.943 0.493 -0.807 C3 LEB 18 LEB C2 C14 C 0 1 Y N N 90.859 97.089 -42.791 -3.921 -0.859 -0.500 C2 LEB 19 LEB C1 C15 C 0 1 N N N 90.517 98.552 -42.714 -5.213 -1.628 -0.404 C1 LEB 20 LEB N N2 N 0 1 N N N 91.844 99.342 -42.910 -5.714 -1.574 0.976 N LEB 21 LEB C C16 C 0 1 N N N 91.667 100.810 -42.812 -6.976 -2.315 1.108 C LEB 22 LEB H1 H1 H 0 1 N N N 91.877 94.518 -40.803 -2.798 2.264 -1.133 H1 LEB 23 LEB H2 H2 H 0 1 N N N 91.767 92.234 -41.307 1.133 2.428 -1.465 H2 LEB 24 LEB H3 H3 H 0 1 N N N 91.910 91.057 -42.657 -0.578 2.874 -1.669 H3 LEB 25 LEB H4 H4 H 0 1 N N N 90.574 95.046 -46.987 -0.033 -3.252 0.274 H4 LEB 26 LEB H5 H5 H 0 1 N N N 90.861 93.009 -48.354 2.419 -3.304 0.435 H5 LEB 27 LEB H6 H6 H 0 1 N N N 92.132 90.816 -44.895 2.605 0.856 -0.494 H6 LEB 28 LEB H7 H7 H 0 1 N N N 90.496 96.945 -44.899 -2.707 -2.555 -0.045 H7 LEB 29 LEB H8 H8 H 0 1 N N N 91.287 96.909 -40.701 -4.888 0.989 -0.971 H8 LEB 30 LEB H9 H9 H 0 1 N N N 90.080 98.786 -41.732 -5.950 -1.186 -1.075 H9 LEB 31 LEB H10 H10 H 0 1 N N N 89.801 98.814 -43.507 -5.040 -2.666 -0.687 H10 LEB 32 LEB H11 H11 H 0 1 N N N 92.213 99.126 -43.814 -5.822 -0.620 1.285 H11 LEB 33 LEB H13 H13 H 0 1 N N N 92.637 101.307 -42.959 -7.724 -1.878 0.447 H13 LEB 34 LEB H14 H14 H 0 1 N N N 90.962 101.147 -43.586 -6.814 -3.358 0.835 H14 LEB 35 LEB H15 H15 H 0 1 N N N 91.271 101.066 -41.818 -7.324 -2.259 2.139 H15 LEB 36 # # 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 LEB BR C12 SING N N 1 LEB C11 C12 DOUB Y N 2 LEB C11 C10 SING Y N 3 LEB C12 C13 SING Y N 4 LEB C10 C9 DOUB Y N 5 LEB C13 C8 DOUB Y N 6 LEB C9 C8 SING Y N 7 LEB C9 C14 SING Y N 8 LEB C8 N1 SING Y N 9 LEB C14 C15 DOUB Y N 10 LEB C14 C5 SING Y N 11 LEB C15 C2 SING Y N 12 LEB F1 C7 SING N N 13 LEB N1 C5 SING Y N 14 LEB N1 C6 SING N N 15 LEB C5 C4 DOUB Y N 16 LEB N C SING N N 17 LEB N C1 SING N N 18 LEB C2 C1 SING N N 19 LEB C2 C3 DOUB Y N 20 LEB C6 C7 SING N N 21 LEB C7 F SING N N 22 LEB C7 F2 SING N N 23 LEB C4 C3 SING Y N 24 LEB C4 H1 SING N N 25 LEB C6 H2 SING N N 26 LEB C6 H3 SING N N 27 LEB C10 H4 SING N N 28 LEB C11 H5 SING N N 29 LEB C13 H6 SING N N 30 LEB C15 H7 SING N N 31 LEB C3 H8 SING N N 32 LEB C1 H9 SING N N 33 LEB C1 H10 SING N N 34 LEB N H11 SING N N 35 LEB C H13 SING N N 36 LEB C H14 SING N N 37 LEB C H15 SING N N 38 # # 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 LEB InChI InChI 1.03 "InChI=1S/C16H14BrF3N2/c1-21-8-10-2-5-14-13(6-10)12-4-3-11(17)7-15(12)22(14)9-16(18,19)20/h2-7,21H,8-9H2,1H3" LEB InChIKey InChI 1.03 CSLYGNIMFCLAJX-UHFFFAOYSA-N LEB SMILES_CANONICAL CACTVS 3.385 "CNCc1ccc2n(CC(F)(F)F)c3cc(Br)ccc3c2c1" LEB SMILES CACTVS 3.385 "CNCc1ccc2n(CC(F)(F)F)c3cc(Br)ccc3c2c1" LEB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNCc1ccc2c(c1)c3ccc(cc3n2CC(F)(F)F)Br" LEB SMILES "OpenEye OEToolkits" 2.0.7 "CNCc1ccc2c(c1)c3ccc(cc3n2CC(F)(F)F)Br" # _pdbx_chem_comp_identifier.comp_id LEB _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "1-[7-bromanyl-9-[2,2,2-tris(fluoranyl)ethyl]carbazol-3-yl]-~{N}-methyl-methanamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LEB "Create component" 2019-08-09 EBI LEB "Initial release" 2020-02-19 RCSB ##