data_ZXI # _chem_comp.id ZXI _chem_comp.name "1-(4-iodophenyl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 I N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-Iodobenzylamine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-12-28 _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 233.050 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZXI _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 5Z1C _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 ZXI C1 C1 C 0 1 N N N 32.782 17.813 4.130 4.351 -0.021 -0.428 C1 ZXI 1 ZXI C2 C2 C 0 1 Y N N 31.415 17.245 3.961 2.848 -0.015 -0.313 C2 ZXI 2 ZXI C3 C3 C 0 1 Y N N 30.990 16.872 2.685 2.156 -1.210 -0.239 C3 ZXI 3 ZXI C4 C4 C 0 1 Y N N 29.723 16.353 2.495 0.778 -1.205 -0.133 C4 ZXI 4 ZXI C5 C5 C 0 1 Y N N 28.895 16.222 3.592 0.091 -0.005 -0.100 C5 ZXI 5 ZXI C6 C6 C 0 1 Y N N 29.300 16.611 4.861 0.784 1.190 -0.174 C6 ZXI 6 ZXI C7 C7 C 0 1 Y N N 30.570 17.126 5.055 2.162 1.185 -0.274 C7 ZXI 7 ZXI I14 I1 I 0 1 N N N 26.986 15.471 3.318 -1.997 0.003 0.060 I14 ZXI 8 ZXI N15 N1 N 0 1 N N N 33.797 17.072 3.340 4.945 -0.006 0.915 N15 ZXI 9 ZXI H1 H1 H 0 1 N N N 33.057 17.765 5.194 4.671 -0.918 -0.957 H1 ZXI 10 ZXI H2 H2 H 0 1 N N N 32.773 18.862 3.800 4.676 0.862 -0.979 H2 ZXI 11 ZXI H3 H3 H 0 1 N N N 31.654 16.989 1.842 2.693 -2.147 -0.265 H3 ZXI 12 ZXI H4 H4 H 0 1 N N N 29.389 16.057 1.512 0.238 -2.138 -0.076 H4 ZXI 13 ZXI H5 H5 H 0 1 N N N 28.624 16.512 5.697 0.248 2.127 -0.149 H5 ZXI 14 ZXI H6 H6 H 0 1 N N N 30.897 17.429 6.039 2.704 2.118 -0.327 H6 ZXI 15 ZXI H7 H7 H 0 1 N N N 34.697 17.485 3.482 5.953 -0.009 0.864 H7 ZXI 16 ZXI H8 H8 H 0 1 N N N 33.818 16.117 3.636 4.613 0.783 1.449 H8 ZXI 17 # # 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 ZXI C4 C3 DOUB Y N 1 ZXI C4 C5 SING Y N 2 ZXI C3 C2 SING Y N 3 ZXI I14 C5 SING N N 4 ZXI N15 C1 SING N N 5 ZXI C5 C6 DOUB Y N 6 ZXI C2 C1 SING N N 7 ZXI C2 C7 DOUB Y N 8 ZXI C6 C7 SING Y N 9 ZXI C1 H1 SING N N 10 ZXI C1 H2 SING N N 11 ZXI C3 H3 SING N N 12 ZXI C4 H4 SING N N 13 ZXI C6 H5 SING N N 14 ZXI C7 H6 SING N N 15 ZXI N15 H7 SING N N 16 ZXI N15 H8 SING N N 17 # # 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 ZXI SMILES ACDLabs 12.01 "C(c1ccc(cc1)I)N" ZXI InChI InChI 1.03 "InChI=1S/C7H8IN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2" ZXI InChIKey InChI 1.03 KCGZGJOBKAXVSU-UHFFFAOYSA-N ZXI SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(I)cc1" ZXI SMILES CACTVS 3.385 "NCc1ccc(I)cc1" ZXI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CN)I" ZXI SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1CN)I" # # 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 ZXI "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-iodophenyl)methanamine" ZXI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4-iodophenyl)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 ZXI "Create component" 2017-12-28 PDBJ ZXI "Initial release" 2018-12-26 RCSB ZXI "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id ZXI _pdbx_chem_comp_synonyms.name 4-Iodobenzylamine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##