data_49R # _chem_comp.id 49R _chem_comp.name "tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-18 _chem_comp.pdbx_modified_date 2015-05-01 _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 248.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49R _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 4Y2U _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 49R C17 C1 C 0 1 Y N N -16.122 -13.357 68.365 5.197 1.046 0.393 C17 49R 1 49R C18 C2 C 0 1 Y N N -17.355 -13.733 68.833 5.423 -0.317 0.449 C18 49R 2 49R C12 C3 C 0 1 Y N N -15.965 -12.095 67.844 3.932 1.529 0.117 C12 49R 3 49R C13 C4 C 0 1 Y N N -18.416 -12.862 68.775 4.384 -1.197 0.223 C13 49R 4 49R C5 C5 C 0 1 Y N N -17.026 -11.217 67.776 2.883 0.654 -0.106 C5 49R 5 49R C4 C6 C 0 1 Y N N -18.255 -11.610 68.245 3.111 -0.713 -0.060 C4 49R 6 49R C1 C7 C 0 1 N N N -17.314 -8.301 64.545 -1.999 0.185 -0.080 C1 49R 7 49R C8 C8 C 0 1 N N N -16.823 -9.854 67.185 1.520 1.214 -0.414 C8 49R 8 49R C11 C9 C 0 1 N N N -19.298 -10.182 66.849 0.807 -1.135 -0.840 C11 49R 9 49R C9 C10 C 0 1 N N R -18.141 -9.218 66.778 0.437 0.173 -0.129 C9 49R 10 49R C14 C11 C 0 1 N N N -18.024 -5.398 62.451 -4.359 0.411 1.591 C14 49R 11 49R C15 C12 C 0 1 N N N -15.869 -6.470 62.050 -4.402 -1.439 -0.087 C15 49R 12 49R C16 C13 C 0 1 N N N -17.871 -7.722 61.661 -5.622 0.693 -0.546 C16 49R 13 49R C10 C14 C 0 1 N N N -17.269 -6.697 62.579 -4.377 0.080 0.098 C10 49R 14 49R N2 N1 N 0 1 N N N -19.332 -10.738 68.181 2.069 -1.622 -0.272 N2 49R 15 49R N3 N2 N 0 1 N N N -18.201 -8.377 65.590 -0.857 0.651 -0.623 N3 49R 16 49R O7 O1 O 0 1 N N N -16.644 -9.256 64.193 -1.956 -0.631 0.819 O7 49R 17 49R O6 O2 O 0 1 N N N -17.286 -7.014 64.008 -3.188 0.625 -0.534 O6 49R 18 49R H1 H1 H 0 1 N N N -15.288 -14.042 68.405 6.010 1.735 0.571 H1 49R 19 49R H2 H2 H 0 1 N N N -17.493 -14.720 69.250 6.412 -0.692 0.668 H2 49R 20 49R H3 H3 H 0 1 N N N -14.995 -11.786 67.482 3.761 2.595 0.075 H3 49R 21 49R H4 H4 H 0 1 N N N -19.382 -13.167 69.149 4.559 -2.261 0.267 H4 49R 22 49R H5 H5 H 0 1 N N N -16.180 -9.942 66.297 1.344 2.095 0.204 H5 49R 23 49R H6 H6 H 0 1 N N N -16.332 -9.211 67.931 1.475 1.496 -1.466 H6 49R 24 49R H7 H7 H 0 1 N N N -20.239 -9.652 66.641 0.023 -1.877 -0.687 H7 49R 25 49R H8 H8 H 0 1 N N N -19.160 -10.987 66.112 0.932 -0.945 -1.906 H8 49R 26 49R H9 H9 H 0 1 N N N -18.346 -8.519 67.602 0.379 0.000 0.946 H9 49R 27 49R H10 H10 H 0 1 N N N -17.582 -4.648 63.124 -3.471 -0.025 2.050 H10 49R 28 49R H11 H11 H 0 1 N N N -17.963 -5.040 61.413 -4.341 1.493 1.723 H11 49R 29 49R H12 H12 H 0 1 N N N -19.078 -5.558 62.723 -5.251 0.002 2.065 H12 49R 30 49R H13 H13 H 0 1 N N N -15.357 -5.724 62.675 -5.294 -1.848 0.386 H13 49R 31 49R H14 H14 H 0 1 N N N -15.309 -7.417 62.076 -4.415 -1.675 -1.151 H14 49R 32 49R H15 H15 H 0 1 N N N -15.923 -6.105 61.014 -3.514 -1.875 0.371 H15 49R 33 49R H16 H16 H 0 1 N N N -18.900 -7.943 61.982 -5.604 1.775 -0.414 H16 49R 34 49R H17 H17 H 0 1 N N N -17.884 -7.331 60.633 -5.635 0.456 -1.610 H17 49R 35 49R H18 H18 H 0 1 N N N -17.270 -8.643 61.695 -6.515 0.284 -0.072 H18 49R 36 49R H19 H19 H 0 1 N N N -19.237 -10.014 68.865 2.177 -2.558 -0.041 H19 49R 37 49R H20 H20 H 0 1 N N N -18.996 -7.773 65.527 -0.891 1.303 -1.340 H20 49R 38 # 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 49R C16 C10 SING N N 1 49R C15 C10 SING N N 2 49R C14 C10 SING N N 3 49R C10 O6 SING N N 4 49R O6 C1 SING N N 5 49R O7 C1 DOUB N N 6 49R C1 N3 SING N N 7 49R N3 C9 SING N N 8 49R C9 C11 SING N N 9 49R C9 C8 SING N N 10 49R C11 N2 SING N N 11 49R C8 C5 SING N N 12 49R C5 C12 DOUB Y N 13 49R C5 C4 SING Y N 14 49R C12 C17 SING Y N 15 49R N2 C4 SING N N 16 49R C4 C13 DOUB Y N 17 49R C17 C18 DOUB Y N 18 49R C13 C18 SING Y N 19 49R C17 H1 SING N N 20 49R C18 H2 SING N N 21 49R C12 H3 SING N N 22 49R C13 H4 SING N N 23 49R C8 H5 SING N N 24 49R C8 H6 SING N N 25 49R C11 H7 SING N N 26 49R C11 H8 SING N N 27 49R C9 H9 SING N N 28 49R C14 H10 SING N N 29 49R C14 H11 SING N N 30 49R C14 H12 SING N N 31 49R C15 H13 SING N N 32 49R C15 H14 SING N N 33 49R C15 H15 SING N N 34 49R C16 H16 SING N N 35 49R C16 H17 SING N N 36 49R C16 H18 SING N N 37 49R N2 H19 SING N N 38 49R N3 H20 SING N N 39 # 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 49R SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NC2Cc1c(cccc1)NC2" 49R InChI InChI 1.03 "InChI=1S/C14H20N2O2/c1-14(2,3)18-13(17)16-11-8-10-6-4-5-7-12(10)15-9-11/h4-7,11,15H,8-9H2,1-3H3,(H,16,17)/t11-/m1/s1" 49R InChIKey InChI 1.03 GAURNOYXRZQBNV-LLVKDONJSA-N 49R SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)OC(=O)N[C@H]1CNc2ccccc2C1" 49R SMILES CACTVS 3.385 "CC(C)(C)OC(=O)N[CH]1CNc2ccccc2C1" 49R SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2NC1" 49R SMILES "OpenEye OEToolkits" 1.9.2 "CC(C)(C)OC(=O)NC1Cc2ccccc2NC1" # 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 49R "SYSTEMATIC NAME" ACDLabs 12.01 "tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate" 49R "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "tert-butyl N-[(3R)-1,2,3,4-tetrahydroquinolin-3-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 49R "Create component" 2015-02-18 RCSB 49R "Initial release" 2015-05-06 RCSB #