data_NVX # _chem_comp.id NVX _chem_comp.name "7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 Cl N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-07 _chem_comp.pdbx_modified_date 2015-11-27 _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 353.802 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVX _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 4UJ1 _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 NVX CAK CAK C 0 1 Y N N -28.851 9.387 2.391 -2.263 0.152 -1.243 CAK NVX 1 NVX CAV CAV C 0 1 Y N N -30.246 9.629 2.373 -3.391 -0.598 -0.903 CAV NVX 2 NVX NAO NAO N 0 1 N N N -30.943 9.563 1.232 -3.977 -1.444 -1.788 NAO NVX 3 NVX CAI CAI C 0 1 N N N -32.347 9.785 1.285 -5.026 -2.141 -1.472 CAI NVX 4 NVX NAP NAP N 0 1 N N N -33.046 10.054 2.410 -5.619 -2.085 -0.251 NAP NVX 5 NVX CAU CAU C 0 1 N N N -32.332 10.157 3.593 -5.128 -1.277 0.718 CAU NVX 6 NVX OAB OAB O 0 1 N N N -32.942 10.371 4.669 -5.650 -1.217 1.816 OAB NVX 7 NVX CAW CAW C 0 1 Y N N -30.937 9.957 3.554 -3.940 -0.475 0.392 CAW NVX 8 NVX CAH CAH C 0 1 Y N N -30.172 10.005 4.738 -3.356 0.388 1.318 CAH NVX 9 NVX CAG CAG C 0 1 Y N N -28.781 9.767 4.729 -2.244 1.117 0.959 CAG NVX 10 NVX CAT CAT C 0 1 Y N N -28.092 9.494 3.529 -1.702 0.998 -0.314 CAT NVX 11 NVX CAY CAY C 0 1 N N S -26.665 9.205 3.566 -0.485 1.806 -0.683 CAY NVX 12 NVX CAM CAM C 0 1 N N N -26.692 7.584 3.432 -0.772 3.314 -0.518 CAM NVX 13 NVX NAN NAN N 0 1 N N N -25.304 7.172 3.099 0.498 3.882 0.003 NAN NVX 14 NVX CAL CAL C 0 1 N N N -24.582 8.447 2.793 0.986 2.863 0.967 CAL NVX 15 NVX CAX CAX C 0 1 N N R -25.693 9.551 2.445 0.672 1.509 0.294 CAX NVX 16 NVX CAQ CAQ C 0 1 N N N -24.980 10.939 2.479 1.877 1.007 -0.459 CAQ NVX 17 NVX OAA OAA O 0 1 N N N -25.020 11.588 3.520 2.076 1.372 -1.598 OAA NVX 18 NVX CAS CAS C 0 1 Y N N -24.269 11.401 1.346 2.812 0.073 0.188 CAS NVX 19 NVX CAJ CAJ C 0 1 Y N N -23.796 12.718 1.235 3.931 -0.396 -0.507 CAJ NVX 20 NVX CAR CAR C 0 1 Y N N -23.095 13.096 0.071 4.803 -1.272 0.107 CAR NVX 21 NVX CL CL CL 0 0 N N N -22.588 14.573 -0.139 6.193 -1.855 -0.753 CL NVX 22 NVX CAE CAE C 0 1 Y N N -22.798 12.245 -0.972 4.571 -1.686 1.408 CAE NVX 23 NVX CAD CAD C 0 1 Y N N -23.244 10.932 -0.874 3.466 -1.227 2.102 CAD NVX 24 NVX CAF CAF C 0 1 Y N N -23.942 10.549 0.288 2.588 -0.346 1.504 CAF NVX 25 NVX HAK HAK H 0 1 N N N -28.363 9.106 1.469 -1.831 0.064 -2.229 HAK NVX 26 NVX HAI HAI H 0 1 N N N -32.896 9.735 0.356 -5.448 -2.798 -2.217 HAI NVX 27 NVX HAP HAP H 0 1 N N N -34.039 10.174 2.389 -6.402 -2.629 -0.072 HAP NVX 28 NVX HAH HAH H 0 1 N N N -30.662 10.229 5.674 -3.774 0.484 2.310 HAH NVX 29 NVX HAG HAG H 0 1 N N N -28.233 9.794 5.659 -1.790 1.787 1.674 HAG NVX 30 NVX HAY HAY H 0 1 N N N -26.231 9.474 4.540 -0.183 1.588 -1.707 HAY NVX 31 NVX HAM1 HAM1 H 0 0 N N N -27.007 7.128 4.382 -1.022 3.761 -1.480 HAM1 NVX 32 NVX HAM2 HAM2 H 0 0 N N N -27.383 7.279 2.632 -1.580 3.471 0.197 HAM2 NVX 33 NVX HAX HAX H 0 1 N N N -26.131 9.356 1.455 0.359 0.779 1.040 HAX NVX 34 NVX HAN HAN H 0 1 N N N -24.880 6.706 3.876 1.163 4.023 -0.742 HAN NVX 35 NVX HAL1 HAL1 H 0 0 N N N -23.994 8.766 3.666 2.059 2.970 1.123 HAL1 NVX 36 NVX HAL2 HAL2 H 0 0 N N N -23.912 8.303 1.933 0.453 2.949 1.914 HAL2 NVX 37 NVX HAJ HAJ H 0 1 N N N -23.966 13.431 2.028 4.112 -0.073 -1.522 HAJ NVX 38 NVX HAF HAF H 0 1 N N N -24.248 9.516 0.367 1.729 0.015 2.048 HAF NVX 39 NVX HAE HAE H 0 1 N N N -22.240 12.585 -1.832 5.257 -2.372 1.884 HAE NVX 40 NVX HAD HAD H 0 1 N N N -23.060 10.224 -1.668 3.292 -1.555 3.116 HAD NVX 41 # 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 NVX CAK CAV SING Y N 1 NVX CAK CAT DOUB Y N 2 NVX CAV NAO SING N N 3 NVX CAV CAW DOUB Y N 4 NVX NAO CAI DOUB N N 5 NVX CAI NAP SING N N 6 NVX NAP CAU SING N N 7 NVX CAU OAB DOUB N N 8 NVX CAU CAW SING N N 9 NVX CAW CAH SING Y N 10 NVX CAH CAG DOUB Y N 11 NVX CAG CAT SING Y N 12 NVX CAT CAY SING N N 13 NVX CAY CAM SING N N 14 NVX CAY CAX SING N N 15 NVX CAM NAN SING N N 16 NVX NAN CAL SING N N 17 NVX CAL CAX SING N N 18 NVX CAX CAQ SING N N 19 NVX CAQ OAA DOUB N N 20 NVX CAQ CAS SING N N 21 NVX CAS CAJ SING Y N 22 NVX CAS CAF DOUB Y N 23 NVX CAJ CAR DOUB Y N 24 NVX CAR CL SING N N 25 NVX CAR CAE SING Y N 26 NVX CAE CAD DOUB Y N 27 NVX CAD CAF SING Y N 28 NVX CAK HAK SING N N 29 NVX CAI HAI SING N N 30 NVX NAP HAP SING N N 31 NVX CAH HAH SING N N 32 NVX CAG HAG SING N N 33 NVX CAY HAY SING N N 34 NVX CAM HAM1 SING N N 35 NVX CAM HAM2 SING N N 36 NVX CAX HAX SING N N 37 NVX NAN HAN SING N N 38 NVX CAL HAL1 SING N N 39 NVX CAL HAL2 SING N N 40 NVX CAJ HAJ SING N N 41 NVX CAF HAF SING N N 42 NVX CAE HAE SING N N 43 NVX CAD HAD SING N N 44 # 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 NVX InChI InChI 1.03 "InChI=1S/C19H16ClN3O2/c20-13-3-1-2-12(6-13)18(24)16-9-21-8-15(16)11-4-5-14-17(7-11)22-10-23-19(14)25/h1-7,10,15-16,21H,8-9H2,(H,22,23,25)/t15-,16+/m1/s1" NVX InChIKey InChI 1.03 SWYGPPMJBPTZSH-CVEARBPZSA-N NVX SMILES_CANONICAL CACTVS 3.385 "Clc1cccc(c1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3" NVX SMILES CACTVS 3.385 "Clc1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3" NVX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O" NVX SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)Cl)C(=O)C2CNCC2c3ccc4c(c3)N=CNC4=O" # 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 NVX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[(3S,4R)-4-(3-chlorophenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-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 NVX "Create component" 2015-04-07 EBI NVX "Initial release" 2015-12-02 RCSB #