data_NVV # _chem_comp.id NVV _chem_comp.name "7-[(3S,4R)-4-(3-iodanylphenyl)carbonylpyrrolidin-3-yl]-3H-quinazolin-4-one" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 I N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-08 _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 445.254 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NVV _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 4UJ2 _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 NVV CAK CAK C 0 1 Y N N 28.458 9.476 -2.432 -3.502 -0.894 0.769 CAK NVV 1 NVV CAV CAV C 0 1 Y N N 29.842 9.673 -2.393 -4.314 0.240 0.831 CAV NVV 2 NVV NAO NAO N 0 1 N N N 30.507 9.586 -1.221 -5.093 0.498 1.911 NAO NVV 3 NVV CAI CAI C 0 1 N N N 31.895 9.794 -1.198 -5.848 1.553 1.968 CAI NVV 4 NVV NAP NAP N 0 1 N N N 32.583 10.067 -2.306 -5.923 2.474 0.971 NAP NVV 5 NVV CAU CAU C 0 1 N N N 31.930 10.174 -3.521 -5.193 2.327 -0.159 CAU NVV 6 NVV OAB OAB O 0 1 N N N 32.596 10.417 -4.527 -5.251 3.144 -1.059 OAB NVV 7 NVV CAW CAW C 0 1 Y N N 30.542 9.979 -3.569 -4.327 1.142 -0.256 CAW NVV 8 NVV CAH CAH C 0 1 Y N N 29.841 10.075 -4.777 -3.536 0.898 -1.376 CAH NVV 9 NVV CAG CAG C 0 1 Y N N 28.460 9.868 -4.805 -2.743 -0.229 -1.414 CAG NVV 10 NVV CAT CAT C 0 1 Y N N 27.747 9.579 -3.631 -2.727 -1.117 -0.347 CAT NVV 11 NVV CAY CAY C 0 1 N N S 26.351 9.305 -3.697 -1.851 -2.342 -0.412 CAY NVV 12 NVV CAM CAM C 0 1 N N N 26.227 7.755 -3.732 -2.202 -3.187 -1.656 CAM NVV 13 NVV NAN NAN N 0 1 N N N 24.984 7.424 -2.982 -0.896 -3.708 -2.135 NAN NVV 14 NVV CAL CAL C 0 1 N N N 24.320 8.721 -2.768 0.041 -2.569 -1.952 CAL NVV 15 NVV CAQ CAQ C 0 1 N N N 25.001 11.094 -2.579 0.471 -2.484 0.516 CAQ NVV 16 NVV CAX CAX C 0 1 N N R 25.492 9.639 -2.482 -0.375 -1.936 -0.604 CAX NVV 17 NVV OAA OAA O 0 1 N N N 25.230 11.757 -3.585 0.130 -3.491 1.097 OAA NVV 18 NVV CAS CAS C 0 1 Y N N 24.214 11.610 -1.536 1.713 -1.796 0.904 CAS NVV 19 NVV CAF CAF C 0 1 Y N N 23.699 12.911 -1.623 2.501 -2.301 1.942 CAF NVV 20 NVV CAD CAD C 0 1 Y N N 22.909 13.440 -0.603 3.664 -1.651 2.300 CAD NVV 21 NVV CAE CAE C 0 1 Y N N 22.623 12.657 0.523 4.051 -0.501 1.635 CAE NVV 22 NVV CAR CAR C 0 1 Y N N 23.130 11.361 0.611 3.276 0.006 0.606 CAR NVV 23 NVV CAJ CAJ C 0 1 Y N N 23.919 10.835 -0.419 2.114 -0.636 0.232 CAJ NVV 24 NVV ILA ILA I 0 1 N N N 22.699 10.169 2.247 3.873 1.749 -0.391 ILA NVV 25 NVV HAD HAD H 0 1 N N N 22.521 14.445 -0.680 4.273 -2.040 3.102 HAD NVV 26 NVV HAE HAE H 0 1 N N N 22.012 13.056 1.320 4.962 0.004 1.921 HAE NVV 27 NVV HAF HAF H 0 1 N N N 23.917 13.512 -2.493 2.201 -3.198 2.463 HAF NVV 28 NVV HAG HAG H 0 1 N N N 27.932 9.931 -5.745 -2.129 -0.422 -2.281 HAG NVV 29 NVV HAH HAH H 0 1 N N N 30.369 10.310 -5.689 -3.544 1.586 -2.208 HAH NVV 30 NVV HAI HAI H 0 1 N N N 32.420 9.731 -0.256 -6.447 1.707 2.853 HAI NVV 31 NVV HAP HAP H 0 1 N N N 33.574 10.195 -2.259 -6.506 3.243 1.071 HAP NVV 32 NVV HAJ HAJ H 0 1 N N N 24.299 9.827 -0.346 1.510 -0.240 -0.571 HAJ NVV 33 NVV HAK HAK H 0 1 N N N 27.930 9.240 -1.520 -3.479 -1.591 1.594 HAK NVV 34 NVV HAL1 HAL1 H 0 0 N N N 23.629 8.679 -1.913 1.069 -2.928 -1.901 HAL1 NVV 35 NVV HAL2 HAL2 H 0 0 N N N 23.773 9.042 -3.667 -0.072 -1.849 -2.761 HAL2 NVV 36 NVV HAX HAX H 0 1 N N N 25.992 9.419 -1.527 -0.283 -0.851 -0.651 HAX NVV 37 NVV HAN HAN H 0 1 N N N 25.204 6.992 -2.107 -0.949 -3.980 -3.105 HAN NVV 38 NVV HAM1 HAM1 H 0 0 N N N 26.152 7.401 -4.771 -2.862 -4.010 -1.383 HAM1 NVV 39 NVV HAM2 HAM2 H 0 0 N N N 27.100 7.291 -3.249 -2.666 -2.564 -2.420 HAM2 NVV 40 NVV HAY HAY H 0 1 N N N 25.900 9.731 -4.605 -1.965 -2.937 0.494 HAY NVV 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 NVV CAD CAE DOUB Y N 1 NVV CAD CAF SING Y N 2 NVV CAE CAR SING Y N 3 NVV CAF CAS DOUB Y N 4 NVV CAG CAH SING Y N 5 NVV CAG CAT DOUB Y N 6 NVV CAH CAW DOUB Y N 7 NVV CAI NAO DOUB N N 8 NVV CAI NAP SING N N 9 NVV CAJ CAR DOUB Y N 10 NVV CAJ CAS SING Y N 11 NVV CAK CAT SING Y N 12 NVV CAK CAV DOUB Y N 13 NVV CAL CAX SING N N 14 NVV CAL NAN SING N N 15 NVV CAM CAY SING N N 16 NVV CAM NAN SING N N 17 NVV CAQ CAS SING N N 18 NVV CAQ CAX SING N N 19 NVV CAQ OAA DOUB N N 20 NVV CAR ILA SING N N 21 NVV CAT CAY SING N N 22 NVV CAU CAW SING N N 23 NVV CAU NAP SING N N 24 NVV CAU OAB DOUB N N 25 NVV CAV CAW SING Y N 26 NVV CAV NAO SING N N 27 NVV CAX CAY SING N N 28 NVV CAD HAD SING N N 29 NVV CAE HAE SING N N 30 NVV CAF HAF SING N N 31 NVV CAG HAG SING N N 32 NVV CAH HAH SING N N 33 NVV CAI HAI SING N N 34 NVV NAP HAP SING N N 35 NVV CAJ HAJ SING N N 36 NVV CAK HAK SING N N 37 NVV CAL HAL1 SING N N 38 NVV CAL HAL2 SING N N 39 NVV CAX HAX SING N N 40 NVV NAN HAN SING N N 41 NVV CAM HAM1 SING N N 42 NVV CAM HAM2 SING N N 43 NVV CAY HAY 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 NVV InChI InChI 1.03 "InChI=1S/C19H16IN3O2/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" NVV InChIKey InChI 1.03 GWAVIYJKLSHVMT-CVEARBPZSA-N NVV SMILES_CANONICAL CACTVS 3.385 "Ic1cccc(c1)C(=O)[C@H]2CNC[C@@H]2c3ccc4C(=O)NC=Nc4c3" NVV SMILES CACTVS 3.385 "Ic1cccc(c1)C(=O)[CH]2CNC[CH]2c3ccc4C(=O)NC=Nc4c3" NVV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)I)C(=O)[C@H]2CNC[C@@H]2c3ccc4c(c3)N=CNC4=O" NVV SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)I)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 NVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "7-[(3S,4R)-4-(3-iodanylphenyl)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 NVV "Create component" 2015-04-08 EBI NVV "Initial release" 2016-04-13 RCSB #