data_605 # _chem_comp.id 605 _chem_comp.name "4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H18 F2 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-16 _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 352.377 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 605 _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 3D4L _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 605 C1 C1 C 0 1 Y N N 34.529 50.644 36.273 6.332 -1.129 -0.348 C1 605 1 605 C2 C2 C 0 1 Y N N 35.889 51.021 36.505 4.954 -1.142 -0.484 C2 605 2 605 C3 C3 C 0 1 Y N N 36.985 50.095 36.374 4.247 0.048 -0.474 C3 605 3 605 C4 C4 C 0 1 Y N N 36.716 48.736 35.903 4.915 1.248 -0.327 C4 605 4 605 C5 C5 C 0 1 Y N N 35.345 48.350 35.654 6.293 1.261 -0.190 C5 605 5 605 C6 C6 C 0 1 Y N N 34.240 49.297 35.809 7.001 0.071 -0.202 C6 605 6 605 C10 C10 C 0 1 N N N 38.411 50.491 36.623 2.747 0.034 -0.623 C10 605 7 605 C11 C11 C 0 1 N N R 39.086 50.678 35.198 2.101 -0.192 0.745 C11 605 8 605 C14 C14 C 0 1 Y N N 40.514 51.044 35.343 0.609 -0.329 0.579 C14 605 9 605 N15 N15 N 0 1 N N N 38.366 51.769 34.427 2.393 0.950 1.620 N15 605 10 605 C17 C17 C 0 1 Y N N 41.346 50.020 35.989 0.028 -1.584 0.573 C17 605 11 605 C18 C18 C 0 1 Y N N 42.723 50.208 36.169 -1.337 -1.715 0.421 C18 605 12 605 C19 C19 C 0 1 Y N N 43.389 51.428 35.726 -2.131 -0.579 0.275 C19 605 13 605 C20 C20 C 0 1 Y N N 42.566 52.500 35.062 -1.541 0.683 0.282 C20 605 14 605 C21 C21 C 0 1 Y N N 41.148 52.308 34.871 -0.175 0.802 0.439 C21 605 15 605 C26 C26 C 0 1 Y N N 44.866 51.520 35.943 -3.600 -0.714 0.111 C26 605 16 605 C27 C27 C 0 1 Y N N 45.594 51.048 37.154 -4.189 -1.977 0.103 C27 605 17 605 C28 C28 C 0 1 Y N N 47.041 51.181 37.244 -5.556 -2.105 -0.049 C28 605 18 605 C29 C29 C 0 1 Y N N 47.803 51.774 36.152 -6.348 -0.984 -0.195 C29 605 19 605 C30 C30 C 0 1 Y N N 47.094 52.249 34.930 -5.770 0.287 -0.189 C30 605 20 605 C31 C31 C 0 1 Y N N 45.650 52.106 34.867 -4.392 0.421 -0.030 C31 605 21 605 F34 F34 F 0 1 N N N 35.074 47.153 35.239 6.947 2.434 -0.047 F34 605 22 605 F35 F35 F 0 1 N N N 36.115 52.228 36.910 4.301 -2.316 -0.628 F35 605 23 605 C40 C40 C 0 1 N N N 47.773 52.864 33.772 -6.619 1.488 -0.345 C40 605 24 605 N41 N41 N 0 1 N N N 47.190 53.920 33.191 -7.952 1.356 -0.494 N41 605 25 605 O42 O42 O 0 1 N N N 48.834 52.442 33.341 -6.114 2.594 -0.340 O42 605 26 605 H1 H1 H 0 1 N N N 33.729 51.350 36.440 6.884 -2.058 -0.352 H1 605 27 605 H4 H4 H 0 1 N N N 37.524 48.037 35.745 4.363 2.176 -0.319 H4 605 28 605 H6 H6 H 0 1 N N N 33.227 49.000 35.582 8.075 0.081 -0.095 H6 605 29 605 H10 H10 H 0 1 N N N 38.455 51.430 37.195 2.414 0.989 -1.029 H10 605 30 605 H10A H10A H 0 0 N N N 38.937 49.725 37.212 2.457 -0.769 -1.300 H10A 605 31 605 H11 H11 H 0 1 N N N 39.014 49.726 34.651 2.501 -1.103 1.190 H11 605 32 605 HN15 HN15 H 0 0 N N N 38.208 52.553 35.027 3.384 1.024 1.799 HN15 605 33 605 HN1A HN1A H 0 0 N N N 38.927 52.053 33.649 2.032 1.807 1.230 HN1A 605 34 605 H17 H17 H 0 1 N N N 40.887 49.104 36.332 0.644 -2.464 0.687 H17 605 35 605 H18 H18 H 0 1 N N N 43.304 49.433 36.646 -1.790 -2.696 0.416 H18 605 36 605 H20 H20 H 0 1 N N N 43.037 53.413 34.728 -2.152 1.566 0.169 H20 605 37 605 H21 H21 H 0 1 N N N 40.553 53.071 34.392 0.283 1.780 0.449 H21 605 38 605 H27 H27 H 0 1 N N N 45.045 50.604 37.971 -3.575 -2.859 0.217 H27 605 39 605 H28 H28 H 0 1 N N N 47.555 50.837 38.129 -6.008 -3.086 -0.054 H28 605 40 605 H29 H29 H 0 1 N N N 48.876 51.869 36.228 -7.416 -1.090 -0.314 H29 605 41 605 H31 H31 H 0 1 N N N 45.136 52.450 33.982 -3.940 1.402 -0.020 H31 605 42 605 HN41 HN41 H 0 0 N N N 47.767 54.218 32.430 -8.354 0.474 -0.498 HN41 605 43 605 HN4A HN4A H 0 0 N N N 46.326 54.339 33.470 -8.508 2.144 -0.597 HN4A 605 44 # 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 605 C1 C2 DOUB Y N 1 605 C1 C6 SING Y N 2 605 C2 C3 SING Y N 3 605 C2 F35 SING N N 4 605 C3 C4 DOUB Y N 5 605 C3 C10 SING N N 6 605 C4 C5 SING Y N 7 605 C5 C6 DOUB Y N 8 605 C5 F34 SING N N 9 605 C10 C11 SING N N 10 605 C11 C14 SING N N 11 605 C11 N15 SING N N 12 605 C14 C17 DOUB Y N 13 605 C14 C21 SING Y N 14 605 C17 C18 SING Y N 15 605 C18 C19 DOUB Y N 16 605 C19 C20 SING Y N 17 605 C19 C26 SING Y N 18 605 C20 C21 DOUB Y N 19 605 C26 C27 DOUB Y N 20 605 C26 C31 SING Y N 21 605 C27 C28 SING Y N 22 605 C28 C29 DOUB Y N 23 605 C29 C30 SING Y N 24 605 C30 C31 DOUB Y N 25 605 C30 C40 SING N N 26 605 C40 N41 SING N N 27 605 C40 O42 DOUB N N 28 605 C1 H1 SING N N 29 605 C4 H4 SING N N 30 605 C6 H6 SING N N 31 605 C10 H10 SING N N 32 605 C10 H10A SING N N 33 605 C11 H11 SING N N 34 605 N15 HN15 SING N N 35 605 N15 HN1A SING N N 36 605 C17 H17 SING N N 37 605 C18 H18 SING N N 38 605 C20 H20 SING N N 39 605 C21 H21 SING N N 40 605 C27 H27 SING N N 41 605 C28 H28 SING N N 42 605 C29 H29 SING N N 43 605 C31 H31 SING N N 44 605 N41 HN41 SING N N 45 605 N41 HN4A 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 605 SMILES ACDLabs 10.04 "Fc1ccc(F)cc1CC(c3ccc(c2cc(C(=O)N)ccc2)cc3)N" 605 SMILES_CANONICAL CACTVS 3.341 "N[C@H](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O" 605 SMILES CACTVS 3.341 "N[CH](Cc1cc(F)ccc1F)c2ccc(cc2)c3cccc(c3)C(N)=O" 605 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(=O)N)c2ccc(cc2)[C@@H](Cc3cc(ccc3F)F)N" 605 SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(cc(c1)C(=O)N)c2ccc(cc2)C(Cc3cc(ccc3F)F)N" 605 InChI InChI 1.03 "InChI=1S/C21H18F2N2O/c22-18-8-9-19(23)17(11-18)12-20(24)14-6-4-13(5-7-14)15-2-1-3-16(10-15)21(25)26/h1-11,20H,12,24H2,(H2,25,26)/t20-/m1/s1" 605 InChIKey InChI 1.03 JYKFWUXBFJJDTP-HXUWFJFHSA-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 605 "SYSTEMATIC NAME" ACDLabs 10.04 "4'-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]biphenyl-3-carboxamide" 605 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[4-[(1R)-1-amino-2-(2,5-difluorophenyl)ethyl]phenyl]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 605 "Create component" 2008-05-16 RCSB 605 "Modify aromatic_flag" 2011-06-04 RCSB 605 "Modify descriptor" 2011-06-04 RCSB #