data_LW7 # _chem_comp.id LW7 _chem_comp.name "1-(2-phenylethyl)-3,4-dihydroisoquinoline" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-05 _chem_comp.pdbx_modified_date 2020-02-21 _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 235.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LW7 _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 6JIT _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 LW7 C01 C1 C 0 1 Y N N 23.306 -14.655 -3.558 2.086 -0.328 -0.056 C01 LW7 1 LW7 C02 C2 C 0 1 N N N 23.097 -15.636 -4.645 0.878 0.515 -0.142 C02 LW7 2 LW7 C03 C3 C 0 1 N N N 21.804 -15.550 -5.438 -0.489 -0.108 -0.026 C03 LW7 3 LW7 C04 C4 C 0 1 N N N 20.705 -16.524 -5.004 -1.558 0.980 -0.150 C04 LW7 4 LW7 C05 C5 C 0 1 Y N N 19.465 -16.530 -5.868 -2.925 0.357 -0.034 C05 LW7 5 LW7 C06 C6 C 0 1 Y N N 18.209 -16.353 -5.286 -3.525 0.232 1.205 C06 LW7 6 LW7 C07 C7 C 0 1 Y N N 17.059 -16.356 -6.068 -4.779 -0.340 1.312 C07 LW7 7 LW7 C08 C8 C 0 1 Y N N 17.143 -16.539 -7.442 -5.433 -0.787 0.179 C08 LW7 8 LW7 C09 C9 C 0 1 Y N N 18.390 -16.719 -8.032 -4.833 -0.662 -1.060 C09 LW7 9 LW7 C10 C10 C 0 1 Y N N 19.539 -16.713 -7.245 -3.581 -0.085 -1.167 C10 LW7 10 LW7 C12 C11 C 0 1 N N N 25.156 -16.724 -4.113 2.297 2.437 -0.452 C12 LW7 11 LW7 C13 C12 C 0 1 N N N 25.158 -16.136 -2.706 3.341 1.775 0.450 C13 LW7 12 LW7 C14 C13 C 0 1 Y N N 24.310 -14.905 -2.616 3.309 0.283 0.240 C14 LW7 13 LW7 C15 C14 C 0 1 Y N N 24.533 -14.011 -1.577 4.452 -0.477 0.334 C15 LW7 14 LW7 C16 C15 C 0 1 Y N N 23.766 -12.863 -1.461 4.388 -1.846 0.135 C16 LW7 15 LW7 C17 C16 C 0 1 Y N N 22.773 -12.612 -2.390 3.182 -2.456 -0.159 C17 LW7 16 LW7 C18 C17 C 0 1 Y N N 22.536 -13.497 -3.438 2.027 -1.704 -0.255 C18 LW7 17 LW7 N11 N1 N 0 1 N N N 23.913 -16.607 -4.889 0.997 1.789 -0.317 N11 LW7 18 LW7 H1 H1 H 0 1 N N N 22.039 -15.751 -6.494 -0.623 -0.840 -0.822 H1 LW7 19 LW7 H2 H2 H 0 1 N N N 20.403 -16.260 -3.980 -1.424 1.713 0.646 H2 LW7 20 LW7 H3 H3 H 0 1 N N N 18.129 -16.212 -4.218 -3.014 0.581 2.090 H3 LW7 21 LW7 H4 H4 H 0 1 N N N 16.094 -16.215 -5.604 -5.247 -0.438 2.280 H4 LW7 22 LW7 H5 H5 H 0 1 N N N 16.248 -16.542 -8.047 -6.412 -1.235 0.262 H5 LW7 23 LW7 H6 H6 H 0 1 N N N 18.467 -16.863 -9.100 -5.344 -1.012 -1.945 H6 LW7 24 LW7 H7 H7 H 0 1 N N N 20.503 -16.853 -7.711 -3.113 0.013 -2.135 H7 LW7 25 LW7 H8 H8 H 0 1 N N N 25.391 -17.795 -4.024 2.202 3.487 -0.176 H8 LW7 26 LW7 H9 H9 H 0 1 N N N 25.951 -16.220 -4.683 2.626 2.369 -1.489 H9 LW7 27 LW7 H10 H10 H 0 1 N N N 24.768 -16.889 -2.005 4.331 2.156 0.200 H10 LW7 28 LW7 H11 H11 H 0 1 N N N 26.191 -15.878 -2.430 3.117 2.000 1.492 H11 LW7 29 LW7 H12 H12 H 0 1 N N N 25.310 -14.212 -0.854 5.397 -0.007 0.563 H12 LW7 30 LW7 H13 H13 H 0 1 N N N 23.942 -12.170 -0.652 5.286 -2.442 0.209 H13 LW7 31 LW7 H14 H14 H 0 1 N N N 22.174 -11.718 -2.301 3.143 -3.524 -0.314 H14 LW7 32 LW7 H15 H15 H 0 1 N N N 21.758 -13.288 -4.157 1.085 -2.180 -0.484 H15 LW7 33 LW7 H16 H16 H 0 1 N N N 21.411 -14.527 -5.338 -0.583 -0.601 0.941 H16 LW7 34 LW7 H17 H17 H 0 1 N N N 21.129 -17.539 -5.012 -1.464 1.474 -1.117 H17 LW7 35 # # 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 LW7 C09 C08 DOUB Y N 1 LW7 C09 C10 SING Y N 2 LW7 C08 C07 SING Y N 3 LW7 C10 C05 DOUB Y N 4 LW7 C07 C06 DOUB Y N 5 LW7 C05 C06 SING Y N 6 LW7 C05 C04 SING N N 7 LW7 C03 C04 SING N N 8 LW7 C03 C02 SING N N 9 LW7 N11 C02 DOUB N N 10 LW7 N11 C12 SING N N 11 LW7 C02 C01 SING N N 12 LW7 C12 C13 SING N N 13 LW7 C01 C18 DOUB Y N 14 LW7 C01 C14 SING Y N 15 LW7 C18 C17 SING Y N 16 LW7 C13 C14 SING N N 17 LW7 C14 C15 DOUB Y N 18 LW7 C17 C16 DOUB Y N 19 LW7 C15 C16 SING Y N 20 LW7 C03 H1 SING N N 21 LW7 C04 H2 SING N N 22 LW7 C06 H3 SING N N 23 LW7 C07 H4 SING N N 24 LW7 C08 H5 SING N N 25 LW7 C09 H6 SING N N 26 LW7 C10 H7 SING N N 27 LW7 C12 H8 SING N N 28 LW7 C12 H9 SING N N 29 LW7 C13 H10 SING N N 30 LW7 C13 H11 SING N N 31 LW7 C15 H12 SING N N 32 LW7 C16 H13 SING N N 33 LW7 C17 H14 SING N N 34 LW7 C18 H15 SING N N 35 LW7 C03 H16 SING N N 36 LW7 C04 H17 SING N N 37 # # 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 LW7 InChI InChI 1.03 "InChI=1S/C17H17N/c1-2-6-14(7-3-1)10-11-17-16-9-5-4-8-15(16)12-13-18-17/h1-9H,10-13H2" LW7 InChIKey InChI 1.03 GDEYQNLNJXESFX-UHFFFAOYSA-N LW7 SMILES_CANONICAL CACTVS 3.385 "C1Cc2ccccc2C(=N1)CCc3ccccc3" LW7 SMILES CACTVS 3.385 "C1Cc2ccccc2C(=N1)CCc3ccccc3" LW7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCC2=NCCc3c2cccc3" LW7 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CCC2=NCCc3c2cccc3" # _pdbx_chem_comp_identifier.comp_id LW7 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "1-(2-phenylethyl)-3,4-dihydroisoquinoline" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site LW7 "Create component" 2019-03-05 PDBJ LW7 "Initial release" 2020-02-26 RCSB ##