data_RZH # _chem_comp.id RZH _chem_comp.name "2-(5-BROMO-7-ETHYL-2-METHYL-1H-INDOLE-3-YL)ETHAN-1-AMIN" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H17 Br N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-10 _chem_comp.pdbx_modified_date 2015-12-11 _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 281.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RZH _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 5AOI _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 RZH N1 N1 N 0 1 Y N N 122.215 103.499 -46.605 1.979 -1.925 -0.308 N1 RZH 1 RZH C1 C1 C 0 1 Y N N 123.560 103.462 -44.792 0.803 -0.019 -0.293 C1 RZH 2 RZH C2 C2 C 0 1 Y N N 123.098 102.677 -45.876 0.700 -1.421 -0.230 C2 RZH 3 RZH C3 C3 C 0 1 Y N N 122.950 104.784 -44.885 2.232 0.277 -0.413 C3 RZH 4 RZH C4 C4 C 0 1 Y N N 122.115 104.767 -46.021 2.878 -0.900 -0.416 C4 RZH 5 RZH C5 C5 C 0 1 Y N N 123.491 101.338 -46.093 -0.555 -2.010 -0.113 C5 RZH 6 RZH C6 C6 C 0 1 Y N N 124.454 102.892 -43.887 -0.349 0.768 -0.236 C6 RZH 7 RZH C7 C7 C 0 1 Y N N 124.394 100.808 -45.161 -1.682 -1.220 -0.058 C7 RZH 8 RZH C8 C8 C 0 1 Y N N 124.864 101.573 -44.078 -1.582 0.164 -0.120 C8 RZH 9 RZH BR BR BR 0 0 N N N 126.117 100.805 -42.800 -3.145 1.225 -0.043 BR RZH 10 RZH C9 C9 C 0 1 N N N 123.159 105.950 -43.916 2.859 1.644 -0.515 C9 RZH 11 RZH C10 C10 C 0 1 N N N 121.267 105.914 -46.527 4.372 -1.066 -0.522 C10 RZH 12 RZH N2 N2 N 0 1 N N N 124.558 107.805 -43.279 3.791 3.495 0.790 N2 RZH 13 RZH C11 C11 C 0 1 N N N 122.981 100.511 -47.264 -0.680 -3.510 -0.045 C11 RZH 14 RZH C12 C12 C 0 1 N N N 124.304 106.846 -44.350 3.180 2.163 0.888 C12 RZH 15 RZH C13 C13 C 0 1 N N N 124.078 99.579 -47.738 -0.489 -3.973 1.401 C13 RZH 16 RZH H1 H1 H 0 1 N N N 121.725 103.214 -47.429 2.209 -2.868 -0.285 H1 RZH 17 RZH H6 H6 H 0 1 N N N 124.824 103.464 -43.049 -0.275 1.844 -0.284 H6 RZH 18 RZH H91C H91C H 0 0 N N N 122.236 106.547 -43.873 3.778 1.580 -1.097 H91C RZH 19 RZH H92C H92C H 0 0 N N N 123.381 105.547 -42.917 2.165 2.326 -1.005 H92C RZH 20 RZH H101 H101 H 0 0 N N N 120.269 105.864 -46.066 4.655 -1.146 -1.572 H101 RZH 21 RZH H102 H102 H 0 0 N N N 121.746 106.868 -46.262 4.866 -0.203 -0.078 H102 RZH 22 RZH H103 H103 H 0 0 N N N 121.170 105.843 -47.620 4.675 -1.970 0.006 H103 RZH 23 RZH H7 H7 H 0 1 N N N 124.736 99.790 -45.277 -2.654 -1.682 0.033 H7 RZH 24 RZH H111 H111 H 0 0 N N N 122.110 99.920 -46.944 -1.669 -3.808 -0.395 H111 RZH 25 RZH H112 H112 H 0 0 N N N 122.688 101.181 -48.086 0.081 -3.967 -0.677 H112 RZH 26 RZH H121 H121 H 0 0 N N N 125.204 106.240 -44.530 2.261 2.227 1.471 H121 RZH 27 RZH H122 H122 H 0 0 N N N 124.031 107.380 -45.272 3.874 1.480 1.378 H122 RZH 28 RZH H21N H21N H 0 0 N N N 125.311 108.408 -43.543 3.194 4.130 0.282 H21N RZH 29 RZH H22N H22N H 0 0 N N N 123.735 108.350 -43.118 4.013 3.860 1.704 H22N RZH 30 RZH H131 H131 H 0 0 N N N 123.711 98.980 -48.585 -0.580 -5.058 1.450 H131 RZH 31 RZH H132 H132 H 0 0 N N N 124.949 100.170 -48.058 0.499 -3.675 1.750 H132 RZH 32 RZH H133 H133 H 0 0 N N N 124.371 98.910 -46.916 -1.251 -3.516 2.032 H133 RZH 33 # 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 RZH N1 C2 SING Y N 1 RZH N1 C4 SING Y N 2 RZH C1 C2 SING Y N 3 RZH C1 C3 SING Y N 4 RZH C1 C6 DOUB Y N 5 RZH C2 C5 DOUB Y N 6 RZH C3 C4 DOUB Y N 7 RZH C3 C9 SING N N 8 RZH C4 C10 SING N N 9 RZH C5 C7 SING Y N 10 RZH C5 C11 SING N N 11 RZH C6 C8 SING Y N 12 RZH C7 C8 DOUB Y N 13 RZH C8 BR SING N N 14 RZH C9 C12 SING N N 15 RZH N2 C12 SING N N 16 RZH C11 C13 SING N N 17 RZH N1 H1 SING N N 18 RZH C6 H6 SING N N 19 RZH C9 H91C SING N N 20 RZH C9 H92C SING N N 21 RZH C10 H101 SING N N 22 RZH C10 H102 SING N N 23 RZH C10 H103 SING N N 24 RZH C7 H7 SING N N 25 RZH C11 H111 SING N N 26 RZH C11 H112 SING N N 27 RZH C12 H121 SING N N 28 RZH C12 H122 SING N N 29 RZH N2 H21N SING N N 30 RZH N2 H22N SING N N 31 RZH C13 H131 SING N N 32 RZH C13 H132 SING N N 33 RZH C13 H133 SING N N 34 # 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 RZH InChI InChI 1.03 "InChI=1S/C13H17BrN2/c1-3-9-6-10(14)7-12-11(4-5-15)8(2)16-13(9)12/h6-7,16H,3-5,15H2,1-2H3" RZH InChIKey InChI 1.03 ACKQOFWBYVUXTK-UHFFFAOYSA-N RZH SMILES_CANONICAL CACTVS 3.385 "CCc1cc(Br)cc2c(CCN)c(C)[nH]c12" RZH SMILES CACTVS 3.385 "CCc1cc(Br)cc2c(CCN)c(C)[nH]c12" RZH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1cc(cc2c1[nH]c(c2CCN)C)Br" RZH SMILES "OpenEye OEToolkits" 1.7.6 "CCc1cc(cc2c1[nH]c(c2CCN)C)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 RZH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(5-bromanyl-7-ethyl-2-methyl-1H-indol-3-yl)ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RZH "Create component" 2015-09-10 EBI RZH "Initial release" 2015-12-16 RCSB #