data_FL7 # _chem_comp.id FL7 _chem_comp.name Flurazepam _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 Cl F N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-12-07 _chem_comp.pdbx_modified_date 2014-05-02 _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 387.878 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FL7 _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 4A96 _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 FL7 C C C 0 1 N N N -92.011 -49.812 -67.332 -1.074 0.344 -2.457 C FL7 1 FL7 N N N 0 1 N N N -90.342 -49.718 -68.976 1.069 1.396 -2.102 N FL7 2 FL7 O O O 0 1 N N N -93.303 -49.535 -67.336 -2.096 0.834 -2.890 O FL7 3 FL7 CL CL CL 0 0 N N N -86.149 -49.703 -63.983 3.284 -3.582 0.969 CL FL7 4 FL7 CA CA C 0 1 N N N -91.456 -49.062 -68.308 0.240 0.710 -3.092 CA FL7 5 FL7 C13 C13 C 0 1 N N N -89.294 -50.533 -68.071 1.475 0.809 -1.032 C13 FL7 6 FL7 FAA FAA F 0 1 N N N -89.377 -51.872 -70.790 0.605 1.454 1.572 FAA FL7 7 FL7 CAC CAC C 0 1 Y N N -87.142 -52.591 -70.610 2.605 2.625 2.062 CAC FL7 8 FL7 CAD CAD C 0 1 Y N N -88.247 -51.923 -70.071 1.825 1.890 1.189 CAD FL7 9 FL7 CAE CAE C 0 1 Y N N -88.119 -51.305 -68.768 2.303 1.597 -0.091 CAE FL7 10 FL7 CAJ CAJ C 0 1 Y N N -85.857 -52.699 -69.942 3.854 3.071 1.669 CAJ FL7 11 FL7 CAK CAK C 0 1 Y N N -85.706 -52.127 -68.675 4.332 2.783 0.403 CAK FL7 12 FL7 CAL CAL C 0 1 Y N N -86.848 -51.434 -68.116 3.564 2.050 -0.478 CAL FL7 13 FL7 CAM CAM C 0 1 Y N N -90.108 -49.766 -64.237 -0.263 -2.503 -0.501 CAM FL7 14 FL7 CAN CAN C 0 1 Y N N -90.311 -50.033 -65.651 -0.066 -1.171 -0.874 CAN FL7 15 FL7 NAO NAO N 0 1 N N N -91.543 -50.026 -66.089 -1.145 -0.500 -1.430 NAO FL7 16 FL7 CAP CAP C 0 1 N N N -92.571 -50.230 -65.083 -2.465 -0.737 -0.841 CAP FL7 17 FL7 CAQ CAQ C 0 1 N N N -92.602 -51.553 -64.233 -2.751 0.331 0.216 CAQ FL7 18 FL7 NAR NAR N 0 1 N N N -93.064 -52.810 -64.883 -4.122 0.169 0.718 NAR FL7 19 FL7 CAS CAS C 0 1 N N N -93.727 -53.753 -63.950 -4.268 -1.096 1.451 CAS FL7 20 FL7 CAT CAT C 0 1 N N N -95.188 -53.860 -63.985 -5.753 -1.423 1.614 CAT FL7 21 FL7 CAU CAU C 0 1 Y N N -88.818 -49.672 -63.657 0.760 -3.233 0.062 CAU FL7 22 FL7 CAV CAV C 0 1 Y N N -89.236 -50.211 -66.432 1.178 -0.587 -0.673 CAV FL7 23 FL7 CAW CAW C 0 1 N N N -91.916 -53.445 -65.710 -4.515 1.311 1.554 CAW FL7 24 FL7 CAX CAX C 0 1 N N N -92.024 -53.442 -67.183 -4.748 2.536 0.668 CAX FL7 25 FL7 CAY CAY C 0 1 Y N N -87.706 -49.853 -64.516 1.999 -2.657 0.258 CAY FL7 26 FL7 CAZ CAZ C 0 1 Y N N -87.862 -50.096 -65.777 2.211 -1.344 -0.099 CAZ FL7 27 FL7 HA HA H 0 1 N N N -92.229 -48.837 -69.058 0.747 -0.195 -3.429 HA FL7 28 FL7 HAA HAA H 0 1 N N N -91.093 -48.124 -67.863 0.064 1.369 -3.942 HAA FL7 29 FL7 HAC HAC H 0 1 N N N -87.251 -53.053 -71.580 2.236 2.857 3.050 HAC FL7 30 FL7 HAJ HAJ H 0 1 N N N -85.033 -53.212 -70.415 4.459 3.645 2.355 HAJ FL7 31 FL7 HAK HAK H 0 1 N N N -84.774 -52.199 -68.134 5.308 3.134 0.103 HAK FL7 32 FL7 HAL HAL H 0 1 N N N -86.735 -50.983 -67.141 3.940 1.827 -1.466 HAL FL7 33 FL7 HAM HAM H 0 1 N N N -90.973 -49.634 -63.604 -1.228 -2.964 -0.654 HAM FL7 34 FL7 HAP HAP H 0 1 N N N -92.483 -49.398 -64.369 -3.225 -0.690 -1.621 HAP FL7 35 FL7 HAPA HAPA H 0 0 N N N -93.538 -50.166 -65.603 -2.483 -1.723 -0.375 HAPA FL7 36 FL7 HAQ HAQ H 0 1 N N N -91.577 -51.732 -63.875 -2.047 0.224 1.041 HAQ FL7 37 FL7 HAQA HAQA H 0 0 N N N -93.264 -51.370 -63.374 -2.642 1.321 -0.229 HAQA FL7 38 FL7 HAS HAS H 0 1 N N N -93.323 -54.755 -64.159 -3.778 -1.896 0.896 HAS FL7 39 FL7 HASA HASA H 0 0 N N N -93.448 -53.451 -62.930 -3.806 -1.001 2.434 HASA FL7 40 FL7 HAT HAT H 0 1 N N N -95.520 -54.596 -63.238 -6.233 -0.646 2.211 HAT FL7 41 FL7 HATA HATA H 0 0 N N N -95.633 -52.880 -63.757 -6.225 -1.470 0.633 HATA FL7 42 FL7 HATB HATB H 0 0 N N N -95.508 -54.184 -64.986 -5.861 -2.384 2.116 HATB FL7 43 FL7 HAU HAU H 0 1 N N N -88.688 -49.471 -62.604 0.595 -4.262 0.346 HAU FL7 44 FL7 HAW HAW H 0 1 N N N -90.993 -52.906 -65.451 -5.434 1.070 2.089 HAW FL7 45 FL7 HAWA HAWA H 0 0 N N N -91.829 -54.495 -65.393 -3.723 1.526 2.271 HAWA FL7 46 FL7 HAX HAX H 0 1 N N N -91.136 -53.925 -67.617 -3.843 2.749 0.098 HAX FL7 47 FL7 HAXA HAXA H 0 0 N N N -92.927 -53.993 -67.485 -5.571 2.337 -0.019 HAXA FL7 48 FL7 HAXB HAXB H 0 0 N N N -92.090 -52.405 -67.544 -4.995 3.394 1.292 HAXB FL7 49 FL7 HAZ HAZ H 0 1 N N N -86.983 -50.223 -66.392 3.179 -0.894 0.064 HAZ FL7 50 # 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 FL7 C O DOUB N N 1 FL7 C CA SING N N 2 FL7 C NAO SING N N 3 FL7 N CA SING N N 4 FL7 N C13 DOUB N N 5 FL7 CL CAY SING N N 6 FL7 C13 CAE SING N N 7 FL7 C13 CAV SING N N 8 FL7 FAA CAD SING N N 9 FL7 CAC CAD DOUB Y N 10 FL7 CAC CAJ SING Y N 11 FL7 CAD CAE SING Y N 12 FL7 CAE CAL DOUB Y N 13 FL7 CAJ CAK DOUB Y N 14 FL7 CAK CAL SING Y N 15 FL7 CAM CAN SING Y N 16 FL7 CAM CAU DOUB Y N 17 FL7 CAN NAO SING N N 18 FL7 CAN CAV DOUB Y N 19 FL7 NAO CAP SING N N 20 FL7 CAP CAQ SING N N 21 FL7 CAQ NAR SING N N 22 FL7 NAR CAS SING N N 23 FL7 NAR CAW SING N N 24 FL7 CAS CAT SING N N 25 FL7 CAU CAY SING Y N 26 FL7 CAV CAZ SING Y N 27 FL7 CAW CAX SING N N 28 FL7 CAY CAZ DOUB Y N 29 FL7 CA HA SING N N 30 FL7 CA HAA SING N N 31 FL7 CAC HAC SING N N 32 FL7 CAJ HAJ SING N N 33 FL7 CAK HAK SING N N 34 FL7 CAL HAL SING N N 35 FL7 CAM HAM SING N N 36 FL7 CAP HAP SING N N 37 FL7 CAP HAPA SING N N 38 FL7 CAQ HAQ SING N N 39 FL7 CAQ HAQA SING N N 40 FL7 CAS HAS SING N N 41 FL7 CAS HASA SING N N 42 FL7 CAT HAT SING N N 43 FL7 CAT HATA SING N N 44 FL7 CAT HATB SING N N 45 FL7 CAU HAU SING N N 46 FL7 CAW HAW SING N N 47 FL7 CAW HAWA SING N N 48 FL7 CAX HAX SING N N 49 FL7 CAX HAXA SING N N 50 FL7 CAX HAXB SING N N 51 FL7 CAZ HAZ SING N N 52 # 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 FL7 SMILES ACDLabs 12.01 "Fc3ccccc3C2=NCC(=O)N(c1ccc(Cl)cc12)CCN(CC)CC" FL7 InChI InChI 1.03 "InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3" FL7 InChIKey InChI 1.03 SAADBVWGJQAEFS-UHFFFAOYSA-N FL7 SMILES_CANONICAL CACTVS 3.370 "CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13" FL7 SMILES CACTVS 3.370 "CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13" FL7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl" FL7 SMILES "OpenEye OEToolkits" 1.7.6 "CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl" # 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 FL7 "SYSTEMATIC NAME" ACDLabs 12.01 "7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one" FL7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-chloranyl-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FL7 "Create component" 2011-12-07 EBI FL7 "Initial release" 2012-10-12 RCSB FL7 "Other modification" 2014-05-02 EBI #