data_U1N # _chem_comp.id U1N _chem_comp.name "4-[(3R)-3-{[2-(4-FLUOROPHENYL)-2-OXOETHYL]AMINO}BUTYL]BENZAMIDE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 F N2 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-01-10 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 328.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U1N _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 U1N C1 C1 C 0 1 Y N N 34.213 52.656 94.452 -7.850 3.350 3.755 C1 U1N 1 U1N C2 C2 C 0 1 Y N N 34.197 53.542 95.580 -6.978 3.730 2.735 C2 U1N 2 U1N C3 C3 C 0 1 Y N N 35.417 54.141 96.002 -5.831 2.978 2.481 C3 U1N 3 U1N C4 C4 C 0 1 Y N N 36.645 53.867 95.324 -5.569 1.855 3.252 C4 U1N 4 U1N C5 C5 C 0 1 Y N N 36.646 52.990 94.213 -6.427 1.466 4.269 C5 U1N 5 U1N C6 C6 C 0 1 Y N N 35.446 52.389 93.779 -7.574 2.218 4.523 C6 U1N 6 U1N C7 C7 C 0 1 N N N 37.942 54.487 95.758 -4.328 1.043 2.978 C7 U1N 7 U1N C8 C8 C 0 1 N N N 37.853 55.995 95.948 -3.096 1.500 3.774 C8 U1N 8 U1N C9 C9 C 0 1 N N R 37.805 56.815 94.643 -1.807 0.727 3.452 C9 U1N 9 U1N C11 C11 C 0 1 N N N 38.445 58.165 94.944 -1.955 -0.746 3.822 C11 U1N 10 U1N N12 N12 N 0 1 N N N 38.537 56.139 93.536 -1.458 0.846 2.055 N12 U1N 11 U1N C13 C13 C 0 1 N N N 38.123 56.543 92.178 -1.317 2.244 1.658 C13 U1N 12 U1N C14 C14 C 0 1 N N N 36.727 56.010 91.785 -0.980 2.327 0.182 C14 U1N 13 U1N O15 O15 O 0 1 N N N 35.687 56.553 92.120 -0.341 1.450 -0.395 O15 U1N 14 U1N C16 C16 C 0 1 Y N N 36.597 54.754 90.925 -1.445 3.516 -0.591 C16 U1N 15 U1N C17 C17 C 0 1 Y N N 37.571 53.699 90.916 -1.578 4.718 0.066 C17 U1N 16 U1N C18 C18 C 0 1 Y N N 37.387 52.559 90.094 -2.012 5.829 -0.657 C18 U1N 17 U1N C19 C19 C 0 1 Y N N 36.239 52.471 89.275 -2.301 5.708 -2.016 C19 U1N 18 U1N F20 F20 F 0 1 N N N 36.078 51.411 88.504 -2.717 6.775 -2.711 F20 U1N 19 U1N C21 C21 C 0 1 Y N N 35.261 53.492 89.264 -2.155 4.476 -2.653 C21 U1N 20 U1N C22 C22 C 0 1 Y N N 35.442 54.629 90.085 -1.721 3.364 -1.930 C22 U1N 21 U1N C23 C23 C 0 1 N N N 33.014 51.966 93.935 -9.046 4.134 4.020 C23 U1N 22 U1N N24 N24 N 0 1 N N N 31.743 52.150 94.541 -9.274 5.254 3.227 N24 U1N 23 U1N O25 O25 O 0 1 N N N 33.039 51.211 92.988 -9.832 3.829 4.934 O25 U1N 24 U1N H2 H2 H 0 1 N N N 33.274 53.751 96.101 -7.184 4.609 2.130 H2 U1N 25 U1N H3 H3 H 0 1 N N N 35.415 54.813 96.848 -5.158 3.281 1.684 H3 U1N 26 U1N H5 H5 H 0 1 N N N 37.570 52.780 93.695 -6.220 0.586 4.873 H5 U1N 27 U1N H6 H6 H 0 1 N N N 35.459 51.721 92.930 -8.246 1.912 5.320 H6 U1N 28 U1N H71 1H7 H 0 1 N N N 38.235 54.036 96.717 -4.524 -0.021 3.161 H71 U1N 29 U1N H72 2H7 H 0 1 N N N 38.678 54.299 94.963 -4.104 1.117 1.905 H72 U1N 30 U1N H81 1H8 H 0 1 N N N 38.743 56.314 96.510 -3.306 1.420 4.848 H81 U1N 31 U1N H82 2H8 H 0 1 N N N 36.904 56.187 96.470 -2.938 2.566 3.565 H82 U1N 32 U1N H9 H9 H 0 1 N N N 36.762 56.925 94.311 -0.968 1.141 4.020 H9 U1N 33 U1N H111 1H11 H 0 0 N N N 38.599 58.265 96.029 -2.808 -1.202 3.306 H111 U1N 34 U1N H112 2H11 H 0 0 N N N 39.414 58.234 94.428 -1.054 -1.309 3.558 H112 U1N 35 U1N H113 3H11 H 0 0 N N N 37.784 58.971 94.592 -2.123 -0.861 4.898 H113 U1N 36 U1N HN12 HN12 H 0 0 N N N 38.377 55.156 93.622 -0.573 0.363 1.875 HN12 U1N 37 U1N H131 1H13 H 0 0 N N N 38.858 56.147 91.461 -2.261 2.762 1.850 H131 U1N 38 U1N H132 2H13 H 0 0 N N N 38.073 57.642 92.162 -0.510 2.698 2.241 H132 U1N 39 U1N H17 H17 H 0 1 N N N 38.450 53.775 91.540 -1.356 4.824 1.124 H17 U1N 40 U1N H18 H18 H 0 1 N N N 38.118 51.764 90.094 -2.126 6.789 -0.162 H18 U1N 41 U1N H21 H21 H 0 1 N N N 34.387 53.405 88.636 -2.380 4.382 -3.712 H21 U1N 42 U1N H22 H22 H 0 1 N N N 34.700 55.414 90.079 -1.612 2.408 -2.436 H22 U1N 43 U1N H241 1H24 H 0 0 N N N 31.041 51.612 94.075 -8.610 5.489 2.497 H241 U1N 44 U1N H242 2H24 H 0 0 N N N 31.573 52.740 95.330 -10.091 5.842 3.362 H242 U1N 45 # 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 U1N C1 C6 SING Y N 1 U1N C1 C23 SING N N 2 U1N C1 C2 DOUB Y N 3 U1N C2 C3 SING Y N 4 U1N C2 H2 SING N N 5 U1N C3 C4 DOUB Y N 6 U1N C3 H3 SING N N 7 U1N C4 C5 SING Y N 8 U1N C4 C7 SING N N 9 U1N C5 C6 DOUB Y N 10 U1N C5 H5 SING N N 11 U1N C6 H6 SING N N 12 U1N C7 C8 SING N N 13 U1N C7 H71 SING N N 14 U1N C7 H72 SING N N 15 U1N C8 C9 SING N N 16 U1N C8 H81 SING N N 17 U1N C8 H82 SING N N 18 U1N C9 N12 SING N N 19 U1N C9 C11 SING N N 20 U1N C9 H9 SING N N 21 U1N C11 H111 SING N N 22 U1N C11 H112 SING N N 23 U1N C11 H113 SING N N 24 U1N N12 C13 SING N N 25 U1N N12 HN12 SING N N 26 U1N C13 C14 SING N N 27 U1N C13 H131 SING N N 28 U1N C13 H132 SING N N 29 U1N C14 C16 SING N N 30 U1N C14 O15 DOUB N N 31 U1N C16 C22 DOUB Y N 32 U1N C16 C17 SING Y N 33 U1N C17 C18 DOUB Y N 34 U1N C17 H17 SING N N 35 U1N C18 C19 SING Y N 36 U1N C18 H18 SING N N 37 U1N C19 F20 SING N N 38 U1N C19 C21 DOUB Y N 39 U1N C21 C22 SING Y N 40 U1N C21 H21 SING N N 41 U1N C22 H22 SING N N 42 U1N C23 O25 DOUB N N 43 U1N C23 N24 SING N N 44 U1N N24 H241 SING N N 45 U1N N24 H242 SING N N 46 # 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 U1N SMILES ACDLabs 10.04 "O=C(c1ccc(F)cc1)CNC(C)CCc2ccc(C(=O)N)cc2" U1N SMILES_CANONICAL CACTVS 3.341 "C[C@H](CCc1ccc(cc1)C(N)=O)NCC(=O)c2ccc(F)cc2" U1N SMILES CACTVS 3.341 "C[CH](CCc1ccc(cc1)C(N)=O)NCC(=O)c2ccc(F)cc2" U1N SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CCc1ccc(cc1)C(=O)N)NCC(=O)c2ccc(cc2)F" U1N SMILES "OpenEye OEToolkits" 1.5.0 "CC(CCc1ccc(cc1)C(=O)N)NCC(=O)c2ccc(cc2)F" U1N InChI InChI 1.03 "InChI=1S/C19H21FN2O2/c1-13(2-3-14-4-6-16(7-5-14)19(21)24)22-12-18(23)15-8-10-17(20)11-9-15/h4-11,13,22H,2-3,12H2,1H3,(H2,21,24)/t13-/m1/s1" U1N InChIKey InChI 1.03 OIWWNWQZJJKBTR-CYBMUJFWSA-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 U1N "SYSTEMATIC NAME" ACDLabs 10.04 "4-[(3R)-3-{[2-(4-fluorophenyl)-2-oxoethyl]amino}butyl]benzamide" U1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(3R)-3-[[2-(4-fluorophenyl)-2-oxo-ethyl]amino]butyl]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 U1N "Create component" 2007-01-10 PDBJ U1N "Modify descriptor" 2011-06-04 RCSB #