data_6S4 # _chem_comp.id 6S4 _chem_comp.name "(3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-10 _chem_comp.pdbx_modified_date 2016-07-08 _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 232.321 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6S4 _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 5KE2 _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 6S4 C4 C1 C 0 1 N N N 19.208 45.072 12.200 -1.482 0.407 0.101 C4 6S4 1 6S4 C5 C2 C 0 1 N N S 18.181 44.226 11.450 -0.028 0.451 -0.294 C5 6S4 2 6S4 C6 C3 C 0 1 N N N 16.780 44.567 11.959 0.706 -0.745 0.312 C6 6S4 3 6S4 N1 N1 N 0 1 N N N 18.494 42.791 11.589 0.587 1.686 0.219 N1 6S4 4 6S4 C7 C4 C 0 1 Y N N 15.741 43.596 11.452 2.193 -0.584 0.128 C7 6S4 5 6S4 C8 C5 C 0 1 Y N N 14.388 43.919 11.532 3.003 -1.699 0.280 C8 6S4 6 6S4 C9 C6 C 0 1 Y N N 13.416 42.996 11.188 4.371 -1.594 0.124 C9 6S4 7 6S4 C10 C7 C 0 1 Y N N 13.779 41.756 10.722 4.936 -0.369 -0.182 C10 6S4 8 6S4 C11 C8 C 0 1 Y N N 15.116 41.427 10.593 4.130 0.741 -0.334 C11 6S4 9 6S4 C12 C9 C 0 1 Y N N 16.115 42.332 10.956 2.755 0.636 -0.182 C12 6S4 10 6S4 C13 C10 C 0 1 N N N 17.569 41.957 10.809 1.917 1.873 -0.369 C13 6S4 11 6S4 O O1 O 0 1 N N N 19.953 44.548 13.024 -1.880 1.088 1.022 O 6S4 12 6S4 N N2 N 0 1 N N N 19.222 46.385 11.904 -2.339 -0.385 -0.572 N 6S4 13 6S4 C1 C11 C 0 1 N N N 20.081 47.424 12.528 -3.754 -0.423 -0.192 C1 6S4 14 6S4 C3 C12 C 0 1 N N N 19.721 47.527 14.005 -4.357 0.976 -0.329 C3 6S4 15 6S4 C2 C13 C 0 1 N N N 21.550 47.041 12.374 -4.502 -1.394 -1.108 C2 6S4 16 6S4 C C14 C 0 1 N N N 19.825 48.763 11.844 -3.879 -0.893 1.259 C 6S4 17 6S4 H1 H1 H 0 1 N N N 18.231 44.496 10.385 0.060 0.423 -1.380 H1 6S4 18 6S4 H2 H2 H 0 1 N N N 16.785 44.539 13.059 0.478 -0.808 1.376 H2 6S4 19 6S4 H3 H3 H 0 1 N N N 16.516 45.579 11.619 0.378 -1.660 -0.183 H3 6S4 20 6S4 H4 H4 H 0 1 N N N 18.426 42.536 12.554 0.635 1.673 1.227 H4 6S4 21 6S4 H6 H6 H 0 1 N N N 14.094 44.903 11.867 2.562 -2.655 0.520 H6 6S4 22 6S4 H7 H7 H 0 1 N N N 12.371 43.251 11.286 4.998 -2.465 0.243 H7 6S4 23 6S4 H8 H8 H 0 1 N N N 13.019 41.037 10.456 6.005 -0.282 -0.303 H8 6S4 24 6S4 H9 H9 H 0 1 N N N 15.391 40.457 10.206 4.573 1.697 -0.573 H9 6S4 25 6S4 H10 H10 H 0 1 N N N 17.689 40.913 11.134 1.813 2.080 -1.434 H10 6S4 26 6S4 H11 H11 H 0 1 N N N 17.841 42.043 9.747 2.408 2.717 0.115 H11 6S4 27 6S4 H12 H12 H 0 1 N N N 18.590 46.692 11.192 -2.020 -0.929 -1.309 H12 6S4 28 6S4 H13 H13 H 0 1 N N N 19.906 46.560 14.496 -4.268 1.310 -1.363 H13 6S4 29 6S4 H14 H14 H 0 1 N N N 20.339 48.304 14.479 -5.409 0.947 -0.046 H14 6S4 30 6S4 H15 H15 H 0 1 N N N 18.658 47.791 14.106 -3.824 1.667 0.324 H15 6S4 31 6S4 H16 H16 H 0 1 N N N 21.731 46.075 12.868 -4.072 -2.391 -1.010 H16 6S4 32 6S4 H17 H17 H 0 1 N N N 21.797 46.958 11.305 -5.554 -1.422 -0.825 H17 6S4 33 6S4 H18 H18 H 0 1 N N N 22.181 47.814 12.837 -4.413 -1.059 -2.142 H18 6S4 34 6S4 H19 H19 H 0 1 N N N 20.459 49.537 12.302 -3.346 -0.201 1.912 H19 6S4 35 6S4 H20 H20 H 0 1 N N N 20.065 48.680 10.774 -4.931 -0.921 1.542 H20 6S4 36 6S4 H21 H21 H 0 1 N N N 18.767 49.039 11.962 -3.449 -1.890 1.357 H21 6S4 37 # 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 6S4 C11 C10 DOUB Y N 1 6S4 C11 C12 SING Y N 2 6S4 C10 C9 SING Y N 3 6S4 C13 C12 SING N N 4 6S4 C13 N1 SING N N 5 6S4 C12 C7 DOUB Y N 6 6S4 C9 C8 DOUB Y N 7 6S4 C5 N1 SING N N 8 6S4 C5 C6 SING N N 9 6S4 C5 C4 SING N N 10 6S4 C7 C8 SING Y N 11 6S4 C7 C6 SING N N 12 6S4 C C1 SING N N 13 6S4 N C4 SING N N 14 6S4 N C1 SING N N 15 6S4 C4 O DOUB N N 16 6S4 C2 C1 SING N N 17 6S4 C1 C3 SING N N 18 6S4 C5 H1 SING N N 19 6S4 C6 H2 SING N N 20 6S4 C6 H3 SING N N 21 6S4 N1 H4 SING N N 22 6S4 C8 H6 SING N N 23 6S4 C9 H7 SING N N 24 6S4 C10 H8 SING N N 25 6S4 C11 H9 SING N N 26 6S4 C13 H10 SING N N 27 6S4 C13 H11 SING N N 28 6S4 N H12 SING N N 29 6S4 C3 H13 SING N N 30 6S4 C3 H14 SING N N 31 6S4 C3 H15 SING N N 32 6S4 C2 H16 SING N N 33 6S4 C2 H17 SING N N 34 6S4 C2 H18 SING N N 35 6S4 C H19 SING N N 36 6S4 C H20 SING N N 37 6S4 C H21 SING N N 38 # 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 6S4 InChI InChI 1.03 "InChI=1S/C14H20N2O/c1-14(2,3)16-13(17)12-8-10-6-4-5-7-11(10)9-15-12/h4-7,12,15H,8-9H2,1-3H3,(H,16,17)/t12-/m0/s1" 6S4 InChIKey InChI 1.03 DMJXRYSGXCLCFP-LBPRGKRZSA-N 6S4 SMILES_CANONICAL CACTVS 3.385 "CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1" 6S4 SMILES CACTVS 3.385 "CC(C)(C)NC(=O)[CH]1Cc2ccccc2CN1" 6S4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(C)(C)NC(=O)[C@@H]1Cc2ccccc2CN1" 6S4 SMILES "OpenEye OEToolkits" 2.0.5 "CC(C)(C)NC(=O)C1Cc2ccccc2CN1" # 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 6S4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(3~{S})-~{N}-~{tert}-butyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6S4 "Create component" 2016-06-10 RCSB 6S4 "Initial release" 2016-07-13 RCSB #