data_8JT # _chem_comp.id 8JT _chem_comp.name "1,3-benzodioxol-5-ylmethyl(cyclopentyl)azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H18 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2018-02-23 _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 220.288 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8JT _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 5N37 _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 8JT C4 C1 C 0 1 Y N N -11.442 23.535 -30.643 -1.410 0.785 -0.580 C4 8JT 1 8JT C5 C2 C 0 1 Y N N -10.444 23.273 -29.714 -0.504 -0.259 -0.532 C5 8JT 2 8JT C6 C3 C 0 1 N N N -9.792 24.414 -28.983 0.913 -0.045 -0.997 C6 8JT 3 8JT C7 C4 C 0 1 N N N -11.672 24.895 -27.355 3.120 0.605 -0.317 C7 8JT 4 8JT C8 C5 C 0 1 N N N -12.028 26.274 -27.901 3.761 -0.745 -0.697 C8 8JT 5 8JT C9 C6 C 0 1 N N N -12.771 27.008 -26.809 5.231 -0.614 -0.225 C9 8JT 6 8JT C10 C7 C 0 1 N N N -12.220 26.501 -25.614 5.094 0.172 1.103 C10 8JT 7 8JT C11 C8 C 0 1 N N N -12.047 25.010 -25.881 3.967 1.189 0.827 C11 8JT 8 8JT C12 C9 C 0 1 N N N -13.054 21.198 -32.817 -4.937 0.592 0.047 C12 8JT 9 8JT O1 O1 O 0 1 N N N -12.238 20.362 -32.002 -4.422 -0.588 0.689 O1 8JT 10 8JT C2 C10 C 0 1 Y N N -11.519 21.219 -31.197 -3.106 -0.654 0.333 C2 8JT 11 8JT C1 C11 C 0 1 Y N N -10.546 20.916 -30.265 -2.196 -1.697 0.368 C1 8JT 12 8JT O O2 O 0 1 N N N -12.930 22.539 -32.345 -3.781 1.440 -0.090 O 8JT 13 8JT C3 C12 C 0 1 Y N N -11.961 22.498 -31.371 -2.713 0.593 -0.148 C3 8JT 14 8JT C C13 C 0 1 Y N N -10.011 21.963 -29.531 -0.897 -1.497 -0.060 C 8JT 15 8JT N N1 N 1 1 N N N -10.223 24.525 -27.556 1.738 0.398 0.135 N 8JT 16 8JT H1 H1 H 0 1 N N N -11.804 24.542 -30.789 -1.101 1.752 -0.949 H1 8JT 17 8JT H3 H2 H 0 1 N N N -8.702 24.268 -29.008 1.311 -0.980 -1.392 H3 8JT 18 8JT H2 H3 H 0 1 N N N -10.048 25.351 -29.499 0.929 0.715 -1.778 H2 8JT 19 8JT H4 H4 H 0 1 N N N -12.312 24.140 -27.834 3.135 1.279 -1.174 H4 8JT 20 8JT H5 H5 H 0 1 N N N -11.112 26.822 -28.168 3.265 -1.563 -0.175 H5 8JT 21 8JT H6 H6 H 0 1 N N N -12.667 26.174 -28.790 3.720 -0.898 -1.775 H6 8JT 22 8JT H8 H7 H 0 1 N N N -12.605 28.093 -26.886 5.670 -1.596 -0.049 H8 8JT 23 8JT H7 H8 H 0 1 N N N -13.849 26.797 -26.861 5.820 -0.050 -0.948 H7 8JT 24 8JT H10 H9 H 0 1 N N N -11.250 26.974 -25.401 4.813 -0.498 1.916 H10 8JT 25 8JT H9 H10 H 0 1 N N N -12.903 26.669 -24.768 6.026 0.687 1.339 H9 8JT 26 8JT H11 H11 H 0 1 N N N -12.986 24.473 -25.681 4.393 2.146 0.526 H11 8JT 27 8JT H12 H12 H 0 1 N N N -11.247 24.597 -25.249 3.353 1.317 1.718 H12 8JT 28 8JT H13 H13 H 0 1 N N N -14.103 20.875 -32.749 -5.348 0.345 -0.932 H13 8JT 29 8JT H14 H14 H 0 1 N N N -12.719 21.139 -33.863 -5.691 1.072 0.671 H14 8JT 30 8JT H15 H15 H 0 1 N N N -10.214 19.900 -30.113 -2.502 -2.668 0.729 H15 8JT 31 8JT H16 H16 H 0 1 N N N -9.242 21.758 -28.801 -0.186 -2.310 -0.024 H16 8JT 32 8JT H18 H17 H 0 1 N N N -10.064 23.642 -27.114 1.370 1.263 0.501 H18 8JT 33 8JT H17 H18 H 0 1 N N N -9.660 25.224 -27.115 1.723 -0.306 0.858 H17 8JT 34 # 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 8JT C12 O SING N N 1 8JT C12 O1 SING N N 2 8JT O C3 SING N N 3 8JT O1 C2 SING N N 4 8JT C3 C2 DOUB Y N 5 8JT C3 C4 SING Y N 6 8JT C2 C1 SING Y N 7 8JT C4 C5 DOUB Y N 8 8JT C1 C DOUB Y N 9 8JT C5 C SING Y N 10 8JT C5 C6 SING N N 11 8JT C6 N SING N N 12 8JT C8 C7 SING N N 13 8JT C8 C9 SING N N 14 8JT N C7 SING N N 15 8JT C7 C11 SING N N 16 8JT C9 C10 SING N N 17 8JT C11 C10 SING N N 18 8JT C4 H1 SING N N 19 8JT C6 H3 SING N N 20 8JT C6 H2 SING N N 21 8JT C7 H4 SING N N 22 8JT C8 H5 SING N N 23 8JT C8 H6 SING N N 24 8JT C9 H8 SING N N 25 8JT C9 H7 SING N N 26 8JT C10 H10 SING N N 27 8JT C10 H9 SING N N 28 8JT C11 H11 SING N N 29 8JT C11 H12 SING N N 30 8JT C12 H13 SING N N 31 8JT C12 H14 SING N N 32 8JT C1 H15 SING N N 33 8JT C H16 SING N N 34 8JT N H18 SING N N 35 8JT N H17 SING N N 36 # 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 8JT InChI InChI 1.03 "InChI=1S/C13H17NO2/c1-2-4-11(3-1)14-8-10-5-6-12-13(7-10)16-9-15-12/h5-7,11,14H,1-4,8-9H2/p+1" 8JT InChIKey InChI 1.03 LOYZMUZNAPZSOX-UHFFFAOYSA-O 8JT SMILES_CANONICAL CACTVS 3.385 "C1CCC(C1)[NH2+]Cc2ccc3OCOc3c2" 8JT SMILES CACTVS 3.385 "C1CCC(C1)[NH2+]Cc2ccc3OCOc3c2" 8JT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C[NH2+]C3CCCC3)OCO2" 8JT SMILES "OpenEye OEToolkits" 2.0.6 "c1cc2c(cc1C[NH2+]C3CCCC3)OCO2" # 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 8JT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1,3-benzodioxol-5-ylmethyl(cyclopentyl)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 8JT "Create component" 2017-02-09 EBI 8JT "Initial release" 2018-02-28 RCSB #