data_B5N # _chem_comp.id B5N _chem_comp.name "[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylphenyl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-09-17 _chem_comp.pdbx_modified_date 2018-04-20 _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 312.381 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B5N _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 6EI4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 B5N C01 C1 C 0 1 Y N N -0.423 -16.736 15.139 3.418 0.491 1.232 C01 B5N 1 B5N C02 C2 C 0 1 Y N N 0.595 -15.788 14.993 4.355 1.470 0.957 C02 B5N 2 B5N C03 C3 C 0 1 Y N N -0.130 -18.106 15.017 3.402 -0.677 0.493 C03 B5N 3 B5N C04 C4 C 0 1 Y N N 1.891 -16.201 14.728 5.273 1.282 -0.062 C04 B5N 4 B5N C05 C5 C 0 1 Y N N 1.158 -18.513 14.754 4.318 -0.866 -0.525 C05 B5N 5 B5N C06 C6 C 0 1 Y N N 2.180 -17.562 14.608 5.252 0.114 -0.805 C06 B5N 6 B5N C08 C7 C 0 1 N N N -1.250 -19.155 15.177 2.384 -1.746 0.798 C08 B5N 7 B5N C10 C8 C 0 1 N N N -3.347 -21.037 14.738 -0.902 -2.454 -0.898 C10 B5N 8 B5N C11 C9 C 0 1 N N N -2.201 -20.619 13.805 0.256 -2.655 0.086 C11 B5N 9 B5N C13 C10 C 0 1 N N N -3.966 -18.526 14.574 -0.636 0.036 -0.573 C13 B5N 10 B5N C14 C11 C 0 1 N N N -2.715 -18.479 13.663 0.511 -0.264 0.398 C14 B5N 11 B5N C15 C12 C 0 1 N N N -5.716 -20.276 15.306 -2.845 -1.023 -0.460 C15 B5N 12 B5N C16 C13 C 0 1 Y N N -6.783 -19.128 15.453 -3.455 0.316 -0.321 C16 B5N 13 B5N C17 C14 C 0 1 Y N N -8.458 -18.011 16.772 -4.815 1.865 0.912 C17 B5N 14 B5N C18 C15 C 0 1 Y N N -7.528 -19.011 16.640 -4.248 0.613 0.789 C18 B5N 15 B5N C19 C16 C 0 1 Y N N -8.669 -17.093 15.704 -4.599 2.825 -0.060 C19 B5N 16 B5N C20 C17 C 0 1 Y N N -7.930 -17.212 14.530 -3.809 2.539 -1.160 C20 B5N 17 B5N C21 C18 C 0 1 Y N N -6.989 -18.227 14.403 -3.236 1.291 -1.296 C21 B5N 18 B5N C23 C19 C 0 1 N N N -7.296 -20.001 17.784 -4.485 -0.431 1.849 C23 B5N 19 B5N F07 F1 F 0 1 N N N 2.896 -15.267 14.584 6.189 2.238 -0.332 F07 B5N 20 B5N N09 N1 N 0 1 N N N -1.831 -19.376 13.976 1.174 -1.512 -0.002 N09 B5N 21 B5N N12 N2 N 0 1 N N N -4.333 -19.954 14.871 -1.514 -1.143 -0.636 N12 B5N 22 B5N O22 O1 O 0 1 N N N -6.021 -21.416 15.547 -3.543 -2.017 -0.415 O22 B5N 23 B5N H1 H1 H 0 1 N N N -1.434 -16.416 15.345 2.702 0.638 2.027 H1 B5N 24 B5N H2 H2 H 0 1 N N N 0.371 -14.736 15.087 4.371 2.381 1.537 H2 B5N 25 B5N H3 H3 H 0 1 N N N 1.383 -19.565 14.660 4.305 -1.780 -1.101 H3 B5N 26 B5N H4 H4 H 0 1 N N N 3.191 -17.883 14.403 5.967 -0.034 -1.601 H4 B5N 27 B5N H5 H5 H 0 1 N N N -2.003 -18.783 15.887 2.799 -2.723 0.552 H5 B5N 28 B5N H6 H6 H 0 1 N N N -0.822 -20.095 15.556 2.131 -1.715 1.857 H6 B5N 29 B5N H7 H7 H 0 1 N N N -3.843 -21.927 14.324 -0.523 -2.484 -1.919 H7 B5N 30 B5N H8 H8 H 0 1 N N N -2.936 -21.274 15.730 -1.645 -3.239 -0.759 H8 B5N 31 B5N H9 H9 H 0 1 N N N -2.532 -20.746 12.764 -0.137 -2.729 1.100 H9 B5N 32 B5N H10 H10 H 0 1 N N N -1.337 -21.272 13.997 0.790 -3.572 -0.164 H10 B5N 33 B5N H11 H11 H 0 1 N N N -3.750 -18.002 15.517 -1.202 0.896 -0.216 H11 B5N 34 B5N H12 H12 H 0 1 N N N -4.807 -18.032 14.064 -0.234 0.247 -1.564 H12 B5N 35 B5N H13 H13 H 0 1 N N N -2.253 -17.485 13.751 1.231 0.554 0.374 H13 B5N 36 B5N H14 H14 H 0 1 N N N -3.031 -18.645 12.623 0.115 -0.370 1.408 H14 B5N 37 B5N H15 H15 H 0 1 N N N -9.029 -17.920 17.684 -5.429 2.096 1.770 H15 B5N 38 B5N H16 H16 H 0 1 N N N -9.401 -16.306 15.805 -5.045 3.803 0.041 H16 B5N 39 B5N H17 H17 H 0 1 N N N -8.088 -16.516 13.719 -3.644 3.292 -1.916 H17 B5N 40 B5N H18 H18 H 0 1 N N N -6.416 -18.320 13.492 -2.620 1.069 -2.154 H18 B5N 41 B5N H19 H19 H 0 1 N N N -6.513 -19.613 18.452 -3.763 -0.302 2.655 H19 B5N 42 B5N H20 H20 H 0 1 N N N -8.230 -20.132 18.351 -5.495 -0.324 2.246 H20 B5N 43 B5N H21 H21 H 0 1 N N N -6.979 -20.970 17.371 -4.370 -1.424 1.413 H21 B5N 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 B5N C14 N09 SING N N 1 B5N C14 C13 SING N N 2 B5N C11 N09 SING N N 3 B5N C11 C10 SING N N 4 B5N N09 C08 SING N N 5 B5N C21 C20 DOUB Y N 6 B5N C21 C16 SING Y N 7 B5N C20 C19 SING Y N 8 B5N C13 N12 SING N N 9 B5N F07 C04 SING N N 10 B5N C06 C04 DOUB Y N 11 B5N C06 C05 SING Y N 12 B5N C04 C02 SING Y N 13 B5N C10 N12 SING N N 14 B5N C05 C03 DOUB Y N 15 B5N N12 C15 SING N N 16 B5N C02 C01 DOUB Y N 17 B5N C03 C01 SING Y N 18 B5N C03 C08 SING N N 19 B5N C15 C16 SING N N 20 B5N C15 O22 DOUB N N 21 B5N C16 C18 DOUB Y N 22 B5N C19 C17 DOUB Y N 23 B5N C18 C17 SING Y N 24 B5N C18 C23 SING N N 25 B5N C01 H1 SING N N 26 B5N C02 H2 SING N N 27 B5N C05 H3 SING N N 28 B5N C06 H4 SING N N 29 B5N C08 H5 SING N N 30 B5N C08 H6 SING N N 31 B5N C10 H7 SING N N 32 B5N C10 H8 SING N N 33 B5N C11 H9 SING N N 34 B5N C11 H10 SING N N 35 B5N C13 H11 SING N N 36 B5N C13 H12 SING N N 37 B5N C14 H13 SING N N 38 B5N C14 H14 SING N N 39 B5N C17 H15 SING N N 40 B5N C19 H16 SING N N 41 B5N C20 H17 SING N N 42 B5N C21 H18 SING N N 43 B5N C23 H19 SING N N 44 B5N C23 H20 SING N N 45 B5N C23 H21 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 B5N InChI InChI 1.03 "InChI=1S/C19H21FN2O/c1-15-4-2-3-5-18(15)19(23)22-12-10-21(11-13-22)14-16-6-8-17(20)9-7-16/h2-9H,10-14H2,1H3" B5N InChIKey InChI 1.03 UONQPTDUVPPQHY-UHFFFAOYSA-N B5N SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1C(=O)N2CCN(CC2)Cc3ccc(F)cc3" B5N SMILES CACTVS 3.385 "Cc1ccccc1C(=O)N2CCN(CC2)Cc3ccc(F)cc3" B5N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1C(=O)N2CCN(CC2)Cc3ccc(cc3)F" B5N SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1C(=O)N2CCN(CC2)Cc3ccc(cc3)F" # 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 B5N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylphenyl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B5N "Create component" 2017-09-17 EBI B5N "Initial release" 2018-04-25 RCSB #