data_BI5 # _chem_comp.id BI5 _chem_comp.name "4-PHENOXY-N-(PYRIDIN-2-YLMETHYL)BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-06-14 _chem_comp.pdbx_modified_date 2011-06-04 _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 304.343 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BI5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZYJ _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 BI5 N1 N1 N 0 1 Y N N 52.189 39.050 -29.019 4.715 1.245 -0.928 N1 BI5 1 BI5 C1 C1 C 0 1 Y N N 51.428 39.313 -27.857 4.615 0.098 -0.286 C1 BI5 2 BI5 C2 C2 C 0 1 Y N N 51.541 40.562 -27.121 5.374 -0.150 0.842 C2 BI5 3 BI5 C3 C3 C 0 1 Y N N 52.483 41.546 -27.631 6.243 0.829 1.299 C3 BI5 4 BI5 C4 C4 C 0 1 Y N N 53.266 41.270 -28.826 6.317 2.024 0.601 C4 BI5 5 BI5 C5 C5 C 0 1 Y N N 53.106 40.004 -29.524 5.527 2.200 -0.519 C5 BI5 6 BI5 C6 C6 C 0 1 N N N 50.455 38.262 -27.384 3.666 -0.958 -0.792 C6 BI5 7 BI5 N2 N2 N 0 1 N N N 50.935 37.541 -26.192 2.325 -0.707 -0.258 N2 BI5 8 BI5 C7 C7 C 0 1 N N N 51.702 36.475 -26.412 1.307 -1.530 -0.579 C7 BI5 9 BI5 C8 C8 C 0 1 Y N N 52.537 35.898 -25.280 -0.045 -1.273 -0.046 C8 BI5 10 BI5 C9 C9 C 0 1 Y N N 53.113 34.575 -25.448 -1.103 -2.122 -0.382 C9 BI5 11 BI5 C10 C10 C 0 1 Y N N 53.835 34.038 -24.309 -2.363 -1.878 0.117 C10 BI5 12 BI5 C11 C11 C 0 1 Y N N 53.951 34.809 -23.078 -2.584 -0.790 0.953 C11 BI5 13 BI5 C12 C12 C 0 1 Y N N 53.384 36.140 -22.931 -1.534 0.056 1.290 C12 BI5 14 BI5 C13 C13 C 0 1 Y N N 52.663 36.689 -24.065 -0.269 -0.183 0.800 C13 BI5 15 BI5 O1 O1 O 0 1 N N N 54.538 34.311 -21.980 -3.827 -0.554 1.443 O1 BI5 16 BI5 C14 C14 C 0 1 Y N N 55.035 33.072 -22.018 -4.449 0.267 0.556 C14 BI5 17 BI5 C15 C15 C 0 1 Y N N 54.181 32.017 -21.501 -5.736 0.717 0.811 C15 BI5 18 BI5 C16 C16 C 0 1 Y N N 54.724 30.668 -21.484 -6.366 1.551 -0.092 C16 BI5 19 BI5 C17 C17 C 0 1 Y N N 56.071 30.420 -21.978 -5.715 1.938 -1.249 C17 BI5 20 BI5 C18 C18 C 0 1 Y N N 56.916 31.482 -22.507 -4.432 1.491 -1.505 C18 BI5 21 BI5 C19 C19 C 0 1 Y N N 56.379 32.836 -22.528 -3.795 0.661 -0.602 C19 BI5 22 BI5 O2 O2 O 0 1 N N N 51.741 35.963 -27.534 1.502 -2.481 -1.311 O2 BI5 23 BI5 H2 H2 H 0 1 N N N 50.939 40.754 -26.216 5.290 -1.093 1.362 H2 BI5 24 BI5 H3 H3 H 0 1 N N N 52.604 42.509 -27.107 6.849 0.663 2.179 H3 BI5 25 BI5 H4 H4 H 0 1 N N N 53.981 42.020 -29.202 6.984 2.809 0.929 H4 BI5 26 BI5 H5 H5 H 0 1 N N N 53.679 39.767 -30.435 5.579 3.129 -1.068 H5 BI5 27 BI5 H61 1H6 H 0 1 N N N 49.445 38.701 -27.207 4.009 -1.941 -0.466 H61 BI5 28 BI5 H62 2H6 H 0 1 N N N 50.200 37.552 -28.205 3.636 -0.928 -1.881 H62 BI5 29 BI5 HN2 HN2 H 0 1 N N N 50.737 37.778 -25.219 2.170 0.052 0.326 HN2 BI5 30 BI5 H9 H9 H 0 1 N N N 53.007 34.009 -26.388 -0.933 -2.967 -1.032 H9 BI5 31 BI5 H10 H10 H 0 1 N N N 54.297 33.039 -24.379 -3.182 -2.534 -0.143 H10 BI5 32 BI5 H12 H12 H 0 1 N N N 53.496 36.711 -21.994 -1.709 0.900 1.941 H12 BI5 33 BI5 H13 H13 H 0 1 N N N 52.216 37.695 -24.004 0.546 0.475 1.062 H13 BI5 34 BI5 H15 H15 H 0 1 N N N 53.162 32.231 -21.136 -6.246 0.415 1.714 H15 BI5 35 BI5 H16 H16 H 0 1 N N N 54.114 29.833 -21.096 -7.368 1.902 0.106 H16 BI5 36 BI5 H17 H17 H 0 1 N N N 56.465 29.390 -21.950 -6.209 2.590 -1.953 H17 BI5 37 BI5 H18 H18 H 0 1 N N N 57.931 31.267 -22.880 -3.925 1.794 -2.409 H18 BI5 38 BI5 H19 H19 H 0 1 N N N 56.981 33.670 -22.924 -2.793 0.312 -0.803 H19 BI5 39 # 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 BI5 N1 C1 DOUB Y N 1 BI5 N1 C5 SING Y N 2 BI5 C1 C2 SING Y N 3 BI5 C1 C6 SING N N 4 BI5 C2 C3 DOUB Y N 5 BI5 C2 H2 SING N N 6 BI5 C3 C4 SING Y N 7 BI5 C3 H3 SING N N 8 BI5 C4 C5 DOUB Y N 9 BI5 C4 H4 SING N N 10 BI5 C5 H5 SING N N 11 BI5 C6 N2 SING N N 12 BI5 C6 H61 SING N N 13 BI5 C6 H62 SING N N 14 BI5 N2 C7 SING N N 15 BI5 N2 HN2 SING N N 16 BI5 C7 C8 SING N N 17 BI5 C7 O2 DOUB N N 18 BI5 C8 C9 DOUB Y N 19 BI5 C8 C13 SING Y N 20 BI5 C9 C10 SING Y N 21 BI5 C9 H9 SING N N 22 BI5 C10 C11 DOUB Y N 23 BI5 C10 H10 SING N N 24 BI5 C11 C12 SING Y N 25 BI5 C11 O1 SING N N 26 BI5 C12 C13 DOUB Y N 27 BI5 C12 H12 SING N N 28 BI5 C13 H13 SING N N 29 BI5 O1 C14 SING N N 30 BI5 C14 C15 DOUB Y N 31 BI5 C14 C19 SING Y N 32 BI5 C15 C16 SING Y N 33 BI5 C15 H15 SING N N 34 BI5 C16 C17 DOUB Y N 35 BI5 C16 H16 SING N N 36 BI5 C17 C18 SING Y N 37 BI5 C17 H17 SING N N 38 BI5 C18 C19 DOUB Y N 39 BI5 C18 H18 SING N N 40 BI5 C19 H19 SING N N 41 # 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 BI5 SMILES ACDLabs 10.04 "O=C(NCc1ncccc1)c3ccc(Oc2ccccc2)cc3" BI5 SMILES_CANONICAL CACTVS 3.341 "O=C(NCc1ccccn1)c2ccc(Oc3ccccc3)cc2" BI5 SMILES CACTVS 3.341 "O=C(NCc1ccccn1)c2ccc(Oc3ccccc3)cc2" BI5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2ccc(cc2)C(=O)NCc3ccccn3" BI5 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)Oc2ccc(cc2)C(=O)NCc3ccccn3" BI5 InChI InChI 1.03 "InChI=1S/C19H16N2O2/c22-19(21-14-16-6-4-5-13-20-16)15-9-11-18(12-10-15)23-17-7-2-1-3-8-17/h1-13H,14H2,(H,21,22)" BI5 InChIKey InChI 1.03 HVLSCZSVTCNAQX-UHFFFAOYSA-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 BI5 "SYSTEMATIC NAME" ACDLabs 10.04 "4-phenoxy-N-(pyridin-2-ylmethyl)benzamide" BI5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-phenoxy-N-(pyridin-2-ylmethyl)benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BI5 "Create component" 2005-06-14 RCSB BI5 "Modify descriptor" 2011-06-04 RCSB #