data_UZ1 # _chem_comp.id UZ1 _chem_comp.name cyclopropanamine _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 H7 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-08 _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 57.094 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UZ1 _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 6XBG _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 UZ1 N33 N1 N 0 1 N N N Y Y N 8.604 9.810 31.191 1.493 0.015 -0.221 N33 UZ1 1 UZ1 C34 C1 C 0 1 N N N N N N 7.720 9.371 32.273 0.211 0.032 0.496 C34 UZ1 2 UZ1 C35 C2 C 0 1 N N N N N N 7.988 9.798 33.755 -0.962 0.754 -0.169 C35 UZ1 3 UZ1 C36 C3 C 0 1 N N N N N N 6.820 10.365 33.028 -0.944 -0.774 -0.102 C36 UZ1 4 UZ1 H1 H1 H 0 1 N N N Y Y N 9.104 9.023 30.828 2.182 0.576 0.257 H1 UZ1 5 UZ1 H2 H2 H 0 1 N Y N Y Y N 8.058 10.223 30.462 1.822 -0.930 -0.352 H2 UZ1 6 UZ1 H4 H4 H 0 1 N N N N N N 7.296 8.362 32.166 0.281 0.080 1.583 H4 UZ1 7 UZ1 H5 H5 H 0 1 N N N N N N 7.829 9.077 34.571 -1.664 1.278 0.480 H5 UZ1 8 UZ1 H6 H6 H 0 1 N N N N N N 8.849 10.439 33.994 -0.783 1.218 -1.139 H6 UZ1 9 UZ1 H7 H7 H 0 1 N N N N N N 6.822 11.427 32.740 -0.753 -1.316 -1.028 H7 UZ1 10 UZ1 H8 H8 H 0 1 N N N N N N 5.802 10.065 33.317 -1.634 -1.256 0.591 H8 UZ1 11 # 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 UZ1 N33 C34 SING N N 1 UZ1 C34 C36 SING N N 2 UZ1 C34 C35 SING N N 3 UZ1 C36 C35 SING N N 4 UZ1 N33 H1 SING N N 5 UZ1 N33 H2 SING N N 6 UZ1 C34 H4 SING N N 7 UZ1 C35 H5 SING N N 8 UZ1 C35 H6 SING N N 9 UZ1 C36 H7 SING N N 10 UZ1 C36 H8 SING N N 11 # 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 UZ1 SMILES ACDLabs 12.01 NC1CC1 UZ1 InChI InChI 1.03 InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2 UZ1 InChIKey InChI 1.03 HTJDQJBWANPRPF-UHFFFAOYSA-N UZ1 SMILES_CANONICAL CACTVS 3.385 NC1CC1 UZ1 SMILES CACTVS 3.385 NC1CC1 UZ1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 C1CC1N UZ1 SMILES "OpenEye OEToolkits" 2.0.7 C1CC1N # 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 UZ1 "SYSTEMATIC NAME" ACDLabs 12.01 cyclopropanamine UZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 cyclopropanamine # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UZ1 "Create component" 2020-06-08 RCSB UZ1 "Initial release" 2020-06-17 RCSB UZ1 "Modify backbone" 2023-11-03 PDBE #