data_1XY # _chem_comp.id 1XY _chem_comp.name "(4R)-3,4-dihydro-2H-chromen-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-30 _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 149.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1XY _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 4LGE _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 1XY N34 N34 N 0 1 N N N Y Y N -20.863 14.520 -15.581 -1.537 2.161 0.420 N34 1XY 1 1XY C35 C35 C 0 1 N N R N N N -21.144 15.911 -15.208 -1.340 0.909 -0.322 C35 1XY 2 1XY C37 C37 C 0 1 N N N N N N -21.557 16.671 -16.484 -2.289 -0.162 0.224 C37 1XY 3 1XY C38 C38 C 0 1 N N N N N N -20.327 17.233 -17.220 -1.866 -1.519 -0.351 C38 1XY 4 1XY O39 O39 O 0 1 N N N N N N -19.570 18.064 -16.305 -0.565 -1.834 0.149 O39 1XY 5 1XY C40 C40 C 0 1 Y N N N N N -19.222 17.534 -15.087 0.398 -0.880 0.058 C40 1XY 6 1XY C41 C41 C 0 1 Y N N N N N -18.102 18.054 -14.415 1.728 -1.265 0.194 C41 1XY 7 1XY C42 C42 C 0 1 Y N N N N N -17.712 17.538 -13.178 2.734 -0.324 0.113 C42 1XY 8 1XY C43 C43 C 0 1 Y N N N N N -18.398 16.490 -12.610 2.421 1.005 -0.104 C43 1XY 9 1XY C44 C44 C 0 1 Y N N N N N -19.503 15.984 -13.273 1.102 1.390 -0.241 C44 1XY 10 1XY C45 C45 C 0 1 Y N N N N N -19.922 16.497 -14.504 0.087 0.450 -0.162 C45 1XY 11 1XY H36 H36 H 0 1 N N N Y Y N -20.592 14.005 -14.768 -0.924 2.885 0.076 H36 1XY 12 1XY H37 H37 H 0 1 N N N N N N -21.991 15.932 -14.507 -1.552 1.076 -1.378 H37 1XY 13 1XY H38 H38 H 0 1 N N N N N N -22.221 17.503 -16.207 -2.226 -0.188 1.312 H38 1XY 14 1XY H39 H39 H 0 1 N N N N N N -22.093 15.983 -17.154 -3.311 0.064 -0.080 H39 1XY 15 1XY H40 H40 H 0 1 N N N N N N -19.697 16.403 -17.572 -2.574 -2.287 -0.040 H40 1XY 16 1XY H41 H41 H 0 1 N N N N N N -20.655 17.835 -18.080 -1.837 -1.464 -1.439 H41 1XY 17 1XY H42 H42 H 0 1 N N N N N N -17.538 18.860 -14.860 1.974 -2.303 0.363 H42 1XY 18 1XY H43 H43 H 0 1 N N N N N N -16.864 17.965 -12.663 3.766 -0.626 0.219 H43 1XY 19 1XY H44 H44 H 0 1 N N N N N N -18.081 16.071 -11.667 3.208 1.742 -0.165 H44 1XY 20 1XY H45 H45 H 0 1 N N N N N N -20.056 15.171 -12.827 0.860 2.429 -0.411 H45 1XY 21 1XY H2 H2 H 0 1 N Y N Y Y N -21.684 14.109 -15.978 -2.501 2.455 0.383 H2 1XY 22 # 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 1XY C38 C37 SING N N 1 1XY C38 O39 SING N N 2 1XY C37 C35 SING N N 3 1XY O39 C40 SING N N 4 1XY N34 C35 SING N N 5 1XY C35 C45 SING N N 6 1XY C40 C45 DOUB Y N 7 1XY C40 C41 SING Y N 8 1XY C45 C44 SING Y N 9 1XY C41 C42 DOUB Y N 10 1XY C44 C43 DOUB Y N 11 1XY C42 C43 SING Y N 12 1XY N34 H36 SING N N 13 1XY C35 H37 SING N N 14 1XY C37 H38 SING N N 15 1XY C37 H39 SING N N 16 1XY C38 H40 SING N N 17 1XY C38 H41 SING N N 18 1XY C41 H42 SING N N 19 1XY C42 H43 SING N N 20 1XY C43 H44 SING N N 21 1XY C44 H45 SING N N 22 1XY N34 H2 SING N N 23 # 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 1XY SMILES ACDLabs 12.01 "O2c1ccccc1C(N)CC2" 1XY InChI InChI 1.03 "InChI=1S/C9H11NO/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4,8H,5-6,10H2/t8-/m1/s1" 1XY InChIKey InChI 1.03 LCOFMNJNNXWKOC-MRVPVSSYSA-N 1XY SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1CCOc2ccccc12" 1XY SMILES CACTVS 3.385 "N[CH]1CCOc2ccccc12" 1XY SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)[C@@H](CCO2)N" 1XY SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C(CCO2)N" # 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 1XY "SYSTEMATIC NAME" ACDLabs 12.01 "(4R)-3,4-dihydro-2H-chromen-4-amine" 1XY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4R)-3,4-dihydro-2H-chromen-4-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 1XY "Create component" 2013-07-30 RCSB 1XY "Initial release" 2013-08-07 RCSB 1XY "Modify backbone" 2023-11-03 PDBE #