data_4LJ # _chem_comp.id 4LJ _chem_comp.name "1.7.6 3-bromanylpropan-1-amine " _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H8 Br N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-10 _chem_comp.pdbx_modified_date 2023-11-03 _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 138.006 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4LJ _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 4Z91 _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 4LJ BR BR BR 0 0 N N N N N N -6.705 13.693 53.283 -1.518 0.101 -0.002 BR 4LJ 1 4LJ C1 C1 C 0 1 N N N N N N -8.183 14.297 56.140 0.221 -0.814 0.030 C1 4LJ 2 4LJ C2 C2 C 0 1 N N N N N N -8.183 15.837 56.140 1.344 0.223 -0.023 C2 4LJ 3 4LJ C3 C3 C 0 1 N N N N N N -8.953 17.171 56.140 2.698 -0.489 0.002 C3 4LJ 4 4LJ N1 N1 N 0 1 N N N Y Y N -8.573 18.591 56.140 3.777 0.508 -0.049 N1 4LJ 5 4LJ H1 H1 H 0 1 N N N N N N -9.205 13.891 56.161 0.308 -1.397 0.947 H1 4LJ 6 4LJ H2 H2 H 0 1 N N N N N N -7.610 13.891 56.987 0.299 -1.478 -0.831 H2 4LJ 7 4LJ H3 H3 H 0 1 N N N N N N -7.570 16.001 57.038 1.257 0.806 -0.940 H3 4LJ 8 4LJ H4 H4 H 0 1 N N N N N N -7.570 16.001 55.242 1.267 0.887 0.838 H4 4LJ 9 4LJ H5 H5 H 0 1 N N N N N N -9.583 17.088 55.242 2.785 -1.072 0.919 H5 4LJ 10 4LJ H6 H6 H 0 1 N N N N N N -9.583 17.088 57.038 2.776 -1.152 -0.859 H6 4LJ 11 4LJ H7 H7 H 0 1 N N N Y Y N -9.397 19.157 56.140 3.689 1.174 0.703 H7 4LJ 12 4LJ H8 H8 H 0 1 N Y N Y Y N -8.031 18.791 56.956 4.682 0.062 -0.034 H8 4LJ 13 # 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 4LJ BR C1 SING N N 1 4LJ C1 C2 SING N N 2 4LJ C2 C3 SING N N 3 4LJ C3 N1 SING N N 4 4LJ C1 H1 SING N N 5 4LJ C1 H2 SING N N 6 4LJ C2 H3 SING N N 7 4LJ C2 H4 SING N N 8 4LJ C3 H5 SING N N 9 4LJ C3 H6 SING N N 10 4LJ N1 H7 SING N N 11 4LJ N1 H8 SING N N 12 # 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 4LJ InChI InChI 1.03 InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2 4LJ InChIKey InChI 1.03 ZTGQZSKPSJUEBU-UHFFFAOYSA-N 4LJ SMILES_CANONICAL CACTVS 3.385 NCCCBr 4LJ SMILES CACTVS 3.385 NCCCBr 4LJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C(CN)CBr" 4LJ SMILES "OpenEye OEToolkits" 1.7.6 "C(CN)CBr" # _pdbx_chem_comp_identifier.comp_id 4LJ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier 3-bromanylpropan-1-amine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4LJ "Create component" 2015-04-10 RCSB 4LJ "Initial release" 2015-09-16 RCSB 4LJ "Modify backbone" 2023-11-03 PDBE #