data_EY2 # _chem_comp.id EY2 _chem_comp.name "(7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 Br N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2018-05-03 _chem_comp.pdbx_modified_date 2019-05-17 _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 318.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EY2 _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 6GGA _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 EY2 C01 C1 C 0 1 Y N N 90.702 95.547 -45.557 -0.597 1.716 -0.385 C01 EY2 1 EY2 C02 C2 C 0 1 Y N N 90.663 94.417 -46.414 -1.972 1.771 -0.305 C02 EY2 2 EY2 C03 C3 C 0 1 Y N N 90.946 93.117 -45.926 -2.701 0.627 -0.015 C03 EY2 3 EY2 C04 C4 C 0 1 Y N N 91.267 92.939 -44.572 -2.062 -0.577 0.195 C04 EY2 4 EY2 C05 C5 C 0 1 Y N N 91.298 94.055 -43.720 -0.675 -0.651 0.118 C05 EY2 5 EY2 C06 C6 C 0 1 Y N N 91.020 95.340 -44.197 0.061 0.507 -0.175 C06 EY2 6 EY2 N01 N1 N 0 1 Y N N 91.585 94.105 -42.399 0.211 -1.701 0.281 N01 EY2 7 EY2 C07 C7 C 0 1 Y N N 91.144 96.202 -43.107 1.480 0.108 -0.191 C07 EY2 8 EY2 C08 C8 C 0 1 Y N N 91.489 95.403 -42.003 1.512 -1.264 0.102 C08 EY2 9 EY2 C09 C9 C 0 1 Y N N 90.992 97.598 -42.977 2.667 0.799 -0.422 C09 EY2 10 EY2 C10 C10 C 0 1 Y N N 91.688 95.995 -40.741 2.737 -1.921 0.159 C10 EY2 11 EY2 C11 C11 C 0 1 Y N N 91.540 97.396 -40.604 3.905 -1.224 -0.066 C11 EY2 12 EY2 C12 C12 C 0 1 Y N N 91.180 98.206 -41.715 3.871 0.129 -0.366 C12 EY2 13 EY2 C13 C13 C 0 1 N N N 91.913 92.963 -41.585 -0.172 -3.079 0.598 C13 EY2 14 EY2 C14 C14 C 0 1 N N N 93.436 92.705 -41.565 -0.400 -3.857 -0.701 C14 EY2 15 EY2 C15 C15 C 0 1 N N N 91.029 99.678 -41.577 5.157 0.875 -0.615 C15 EY2 16 EY2 N02 N2 N 1 1 N N N 89.723 100.056 -41.003 5.671 1.404 0.655 N02 EY2 17 EY2 C16 C16 C 0 1 N N N 89.571 101.511 -40.789 6.924 2.131 0.412 C16 EY2 18 EY2 BR1 BR1 BR 0 0 N N N 90.905 91.612 -47.031 -4.587 0.719 0.092 BR1 EY2 19 EY2 H1 H1 H 0 1 N N N 90.494 96.537 -45.934 -0.032 2.608 -0.615 H1 EY2 20 EY2 H2 H2 H 0 1 N N N 90.413 94.550 -47.456 -2.484 2.708 -0.468 H2 EY2 21 EY2 H3 H3 H 0 1 N N N 91.488 91.954 -44.189 -2.638 -1.462 0.420 H3 EY2 22 EY2 H4 H4 H 0 1 N N N 90.734 98.199 -43.836 2.645 1.855 -0.645 H4 EY2 23 EY2 H5 H5 H 0 1 N N N 91.950 95.387 -39.888 2.773 -2.977 0.380 H5 EY2 24 EY2 H6 H6 H 0 1 N N N 91.703 97.856 -39.641 4.853 -1.739 -0.020 H6 EY2 25 EY2 H7 H7 H 0 1 N N N 91.567 93.145 -40.557 0.623 -3.555 1.171 H7 EY2 26 EY2 H8 H8 H 0 1 N N N 91.405 92.076 -41.991 -1.091 -3.075 1.184 H8 EY2 27 EY2 H9 H9 H 0 1 N N N 93.652 91.829 -40.936 -1.195 -3.381 -1.275 H9 EY2 28 EY2 H10 H10 H 0 1 N N N 93.789 92.517 -42.590 0.519 -3.861 -1.287 H10 EY2 29 EY2 H11 H11 H 0 1 N N N 93.952 93.586 -41.155 -0.685 -4.882 -0.465 H11 EY2 30 EY2 H12 H12 H 0 1 N N N 91.827 100.055 -40.920 5.891 0.197 -1.050 H12 EY2 31 EY2 H13 H13 H 0 1 N N N 91.125 100.138 -42.572 4.971 1.699 -1.304 H13 EY2 32 EY2 H14 H14 H 0 1 N N N 89.003 99.751 -41.627 4.991 2.031 1.058 H14 EY2 33 EY2 H15 H15 H 0 1 N N N 89.619 99.594 -40.122 5.843 0.641 1.292 H15 EY2 34 EY2 H16 H16 H 0 1 N N N 88.579 101.718 -40.361 7.659 1.453 -0.023 H16 EY2 35 EY2 H17 H17 H 0 1 N N N 90.349 101.863 -40.096 6.738 2.955 -0.277 H17 EY2 36 EY2 H18 H18 H 0 1 N N N 89.672 102.035 -41.751 7.305 2.523 1.355 H18 EY2 37 # # 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 EY2 BR1 C03 SING N N 1 EY2 C02 C03 DOUB Y N 2 EY2 C02 C01 SING Y N 3 EY2 C03 C04 SING Y N 4 EY2 C01 C06 DOUB Y N 5 EY2 C04 C05 DOUB Y N 6 EY2 C06 C05 SING Y N 7 EY2 C06 C07 SING Y N 8 EY2 C05 N01 SING Y N 9 EY2 C07 C09 DOUB Y N 10 EY2 C07 C08 SING Y N 11 EY2 C09 C12 SING Y N 12 EY2 N01 C08 SING Y N 13 EY2 N01 C13 SING N N 14 EY2 C08 C10 DOUB Y N 15 EY2 C12 C15 SING N N 16 EY2 C12 C11 DOUB Y N 17 EY2 C13 C14 SING N N 18 EY2 C15 N02 SING N N 19 EY2 N02 C16 SING N N 20 EY2 C10 C11 SING Y N 21 EY2 C01 H1 SING N N 22 EY2 C02 H2 SING N N 23 EY2 C04 H3 SING N N 24 EY2 C09 H4 SING N N 25 EY2 C10 H5 SING N N 26 EY2 C11 H6 SING N N 27 EY2 C13 H7 SING N N 28 EY2 C13 H8 SING N N 29 EY2 C14 H9 SING N N 30 EY2 C14 H10 SING N N 31 EY2 C14 H11 SING N N 32 EY2 C15 H12 SING N N 33 EY2 C15 H13 SING N N 34 EY2 N02 H14 SING N N 35 EY2 N02 H15 SING N N 36 EY2 C16 H16 SING N N 37 EY2 C16 H17 SING N N 38 EY2 C16 H18 SING N N 39 # # 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 EY2 InChI InChI 1.03 "InChI=1S/C16H17BrN2/c1-3-19-15-7-4-11(10-18-2)8-14(15)13-6-5-12(17)9-16(13)19/h4-9,18H,3,10H2,1-2H3/p+1" EY2 InChIKey InChI 1.03 DQOAWXHGKIOTNR-UHFFFAOYSA-O EY2 SMILES_CANONICAL CACTVS 3.385 "CCn1c2ccc(C[NH2+]C)cc2c3ccc(Br)cc13" EY2 SMILES CACTVS 3.385 "CCn1c2ccc(C[NH2+]C)cc2c3ccc(Br)cc13" EY2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCn1c2ccc(cc2c3c1cc(cc3)Br)C[NH2+]C" EY2 SMILES "OpenEye OEToolkits" 2.0.6 "CCn1c2ccc(cc2c3c1cc(cc3)Br)C[NH2+]C" # _pdbx_chem_comp_identifier.comp_id EY2 _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 "(7-bromanyl-9-ethyl-carbazol-3-yl)methyl-methyl-azanium" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EY2 "Create component" 2018-05-03 RCSB EY2 "Initial release" 2019-05-22 RCSB ##