data_RJN # _chem_comp.id RJN _chem_comp.name "BENZYL N-{[4-(4-OXO-3,4-DIHYDROQUINAZOLIN-2-YL)PHENYL]METHYL}CARBAMATE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-27 _chem_comp.pdbx_modified_date 2016-04-08 _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 385.415 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RJN _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 4UI4 _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 RJN CAY CAY C 0 1 Y N N -58.150 -37.043 26.469 -7.440 -0.761 1.316 CAY RJN 1 RJN CAZ CAZ C 0 1 Y N N -57.684 -35.811 26.939 -8.197 -1.884 1.589 CAZ RJN 2 RJN CBA CBA C 0 1 Y N N -56.418 -35.705 27.515 -8.538 -2.753 0.569 CBA RJN 3 RJN CBB CBB C 0 1 Y N N -55.618 -36.838 27.629 -8.122 -2.497 -0.725 CBB RJN 4 RJN CBC CBC C 0 1 Y N N -56.083 -38.068 27.161 -7.365 -1.373 -0.998 CBC RJN 5 RJN CAX CAX C 0 1 Y N N -57.346 -38.187 26.565 -7.023 -0.505 0.022 CAX RJN 6 RJN CAW CAW C 0 1 N N N -57.778 -39.444 26.112 -6.198 0.720 -0.276 CAW RJN 7 RJN OAV OAV O 0 1 N N N -57.268 -39.674 24.750 -4.788 0.398 -0.144 OAV RJN 8 RJN CAB CAB C 0 1 N N N -56.561 -40.841 24.455 -3.910 1.391 -0.379 CAB RJN 9 RJN OAA OAA O 0 1 N N N -56.336 -41.723 25.292 -4.311 2.497 -0.685 OAA RJN 10 RJN NAC NAC N 0 1 N N N -56.095 -41.003 23.214 -2.587 1.159 -0.273 NAC RJN 11 RJN CAD CAD C 0 1 N N N -55.343 -42.193 22.723 -1.631 2.240 -0.529 CAD RJN 12 RJN CAE CAE C 0 1 Y N N -55.530 -42.190 21.323 -0.227 1.722 -0.346 CAE RJN 13 RJN CAJ CAJ C 0 1 Y N N -56.599 -42.895 20.773 0.452 1.179 -1.421 CAJ RJN 14 RJN CAI CAI C 0 1 Y N N -56.829 -42.890 19.399 1.737 0.703 -1.260 CAI RJN 15 RJN CAF CAF C 0 1 Y N N -54.709 -41.439 20.463 0.378 1.799 0.896 CAF RJN 16 RJN CAG CAG C 0 1 Y N N -54.946 -41.428 19.090 1.663 1.327 1.071 CAG RJN 17 RJN CAH CAH C 0 1 Y N N -56.018 -42.155 18.530 2.352 0.772 -0.009 CAH RJN 18 RJN CAK CAK C 0 1 N N N -56.307 -42.190 17.143 3.728 0.264 0.171 CAK RJN 19 RJN NAL NAL N 0 1 N N N -57.250 -43.058 16.719 4.345 -0.245 -0.864 NAL RJN 20 RJN CAM CAM C 0 1 Y N N -57.580 -43.147 15.412 5.601 -0.727 -0.774 CAM RJN 21 RJN CAR CAR C 0 1 Y N N -58.556 -44.095 15.034 6.257 -1.270 -1.882 CAR RJN 22 RJN CAQ CAQ C 0 1 Y N N -58.911 -44.231 13.690 7.530 -1.749 -1.750 CAQ RJN 23 RJN CAP CAP C 0 1 Y N N -58.285 -43.411 12.739 8.187 -1.705 -0.527 CAP RJN 24 RJN CAO CAO C 0 1 Y N N -57.309 -42.467 13.106 7.567 -1.175 0.584 CAO RJN 25 RJN CAN CAN C 0 1 Y N N -56.959 -42.330 14.434 6.268 -0.681 0.472 CAN RJN 26 RJN CAS CAS C 0 1 N N N -56.000 -41.431 14.825 5.556 -0.105 1.621 CAS RJN 27 RJN OAT OAT O 0 1 N N N -55.451 -40.712 14.017 6.077 -0.037 2.719 OAT RJN 28 RJN NAU NAU N 0 1 N N N -55.665 -41.355 16.178 4.299 0.353 1.411 NAU RJN 29 RJN HAY HAY H 0 1 N N N -59.134 -37.113 26.030 -7.177 -0.080 2.112 HAY RJN 30 RJN HAZ HAZ H 0 1 N N N -58.309 -34.935 26.855 -8.522 -2.084 2.599 HAZ RJN 31 RJN HBA HBA H 0 1 N N N -56.061 -34.750 27.870 -9.129 -3.631 0.782 HBA RJN 32 RJN HBB HBB H 0 1 N N N -54.639 -36.766 28.079 -8.388 -3.176 -1.521 HBB RJN 33 RJN HBC HBC H 0 1 N N N -55.459 -38.944 27.260 -7.040 -1.174 -2.008 HBC RJN 34 RJN HAW1 HAW1 H 0 0 N N N -57.397 -40.227 26.784 -6.401 1.056 -1.293 HAW1 RJN 35 RJN HAW2 HAW2 H 0 0 N N N -58.878 -39.473 26.102 -6.457 1.512 0.427 HAW2 RJN 36 RJN HAC HAC H 0 1 N N N -56.264 -40.265 22.560 -2.267 0.276 -0.029 HAC RJN 37 RJN HAD1 HAD1 H 0 0 N N N -54.275 -42.105 22.971 -1.755 2.600 -1.550 HAD1 RJN 38 RJN HAD2 HAD2 H 0 0 N N N -55.747 -43.116 23.165 -1.811 3.056 0.170 HAD2 RJN 39 RJN HAJ HAJ H 0 1 N N N -57.258 -43.453 21.421 -0.024 1.126 -2.389 HAJ RJN 40 RJN HAF HAF H 0 1 N N N -53.889 -40.866 20.870 -0.156 2.228 1.731 HAF RJN 41 RJN HAI HAI H 0 1 N N N -57.650 -43.465 18.998 2.266 0.278 -2.100 HAI RJN 42 RJN HAG HAG H 0 1 N N N -54.299 -40.854 18.444 2.135 1.388 2.040 HAG RJN 43 RJN HAU HAU H 0 1 N N N -54.965 -40.706 16.476 3.799 0.744 2.145 HAU RJN 44 RJN HAR HAR H 0 1 N N N -59.027 -44.714 15.783 5.759 -1.312 -2.839 HAR RJN 45 RJN HAQ HAQ H 0 1 N N N -59.654 -44.954 13.388 8.033 -2.168 -2.609 HAQ RJN 46 RJN HAP HAP H 0 1 N N N -58.559 -43.507 11.699 9.193 -2.089 -0.446 HAP RJN 47 RJN HAO HAO H 0 1 N N N -56.836 -41.853 12.353 8.082 -1.143 1.532 HAO RJN 48 # 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 RJN CAY CAZ SING Y N 1 RJN CAY CAX DOUB Y N 2 RJN CAZ CBA DOUB Y N 3 RJN CBA CBB SING Y N 4 RJN CBB CBC DOUB Y N 5 RJN CBC CAX SING Y N 6 RJN CAX CAW SING N N 7 RJN CAW OAV SING N N 8 RJN OAV CAB SING N N 9 RJN CAB OAA DOUB N N 10 RJN CAB NAC SING N N 11 RJN NAC CAD SING N N 12 RJN CAD CAE SING N N 13 RJN CAE CAJ SING Y N 14 RJN CAE CAF DOUB Y N 15 RJN CAJ CAI DOUB Y N 16 RJN CAI CAH SING Y N 17 RJN CAF CAG SING Y N 18 RJN CAG CAH DOUB Y N 19 RJN CAH CAK SING N N 20 RJN CAK NAL DOUB N N 21 RJN CAK NAU SING N N 22 RJN NAL CAM SING N N 23 RJN CAM CAR SING Y N 24 RJN CAM CAN DOUB Y N 25 RJN CAR CAQ DOUB Y N 26 RJN CAQ CAP SING Y N 27 RJN CAP CAO DOUB Y N 28 RJN CAO CAN SING Y N 29 RJN CAN CAS SING N N 30 RJN CAS OAT DOUB N N 31 RJN CAS NAU SING N N 32 RJN CAY HAY SING N N 33 RJN CAZ HAZ SING N N 34 RJN CBA HBA SING N N 35 RJN CBB HBB SING N N 36 RJN CBC HBC SING N N 37 RJN CAW HAW1 SING N N 38 RJN CAW HAW2 SING N N 39 RJN NAC HAC SING N N 40 RJN CAD HAD1 SING N N 41 RJN CAD HAD2 SING N N 42 RJN CAJ HAJ SING N N 43 RJN CAF HAF SING N N 44 RJN CAI HAI SING N N 45 RJN CAG HAG SING N N 46 RJN NAU HAU SING N N 47 RJN CAR HAR SING N N 48 RJN CAQ HAQ SING N N 49 RJN CAP HAP SING N N 50 RJN CAO HAO SING N N 51 # 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 RJN InChI InChI 1.03 "InChI=1S/C23H19N3O3/c27-22-19-8-4-5-9-20(19)25-21(26-22)18-12-10-16(11-13-18)14-24-23(28)29-15-17-6-2-1-3-7-17/h1-13H,14-15H2,(H,24,28)(H,25,26,27)" RJN InChIKey InChI 1.03 SAIBPCDKEKGITF-UHFFFAOYSA-N RJN SMILES_CANONICAL CACTVS 3.385 "O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)OCc4ccccc4" RJN SMILES CACTVS 3.385 "O=C(NCc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)OCc4ccccc4" RJN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)COC(=O)NCc2ccc(cc2)C3=Nc4ccccc4C(=O)N3" RJN SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)COC(=O)NCc2ccc(cc2)C3=Nc4ccccc4C(=O)N3" # 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 RJN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(phenylmethyl) N-[[4-(4-oxidanylidene-3H-quinazolin-2-yl)phenyl]methyl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RJN "Create component" 2015-03-27 EBI RJN "Initial release" 2016-04-13 RCSB #