data_NEZ # _chem_comp.id NEZ _chem_comp.name "6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2004-12-07 _chem_comp.pdbx_modified_date 2011-06-04 _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 319.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NEZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1Y5W _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 NEZ C14 C14 C 0 1 N N N 14.733 16.144 19.061 0.389 -0.608 0.732 C14 NEZ 1 NEZ C5 C5 C 0 1 Y N N 16.070 16.626 19.524 0.612 -0.340 -0.733 C5 NEZ 2 NEZ C4 C4 C 0 1 Y N N 16.421 16.711 20.923 -0.471 -0.208 -1.592 C4 NEZ 3 NEZ N10 N10 N 0 1 Y N N 15.464 16.411 21.911 -1.746 -0.305 -1.137 N10 NEZ 4 NEZ C9 C9 C 0 1 Y N N 15.749 16.495 23.167 -2.771 -0.178 -1.939 C9 NEZ 5 NEZ N23 N23 N 0 1 N N N 14.807 16.160 24.050 -4.033 -0.294 -1.411 N23 NEZ 6 NEZ N8 N8 N 0 1 Y N N 16.926 16.934 23.697 -2.646 0.065 -3.277 N8 NEZ 7 NEZ C7 C7 C 0 1 Y N N 17.920 17.249 22.852 -1.423 0.187 -3.843 C7 NEZ 8 NEZ O22 O22 O 0 1 N N N 19.049 17.606 23.184 -1.299 0.404 -5.035 O22 NEZ 9 NEZ C3 C3 C 0 1 Y N N 17.697 17.176 21.329 -0.250 0.049 -2.969 C3 NEZ 10 NEZ C2 C2 C 0 1 Y N N 18.705 17.531 20.369 1.044 0.160 -3.466 C2 NEZ 11 NEZ C1 C1 C 0 1 Y N N 18.357 17.422 19.001 2.117 0.023 -2.607 C1 NEZ 12 NEZ N11 N11 N 0 1 Y N N 19.058 17.716 17.870 3.491 0.077 -2.778 N11 NEZ 13 NEZ C12 C12 C 0 1 Y N N 18.264 17.469 16.875 4.057 -0.133 -1.561 C12 NEZ 14 NEZ N13 N13 N 0 1 Y N N 17.114 17.079 17.252 3.135 -0.311 -0.660 N13 NEZ 15 NEZ C6 C6 C 0 1 Y N N 17.077 17.001 18.592 1.908 -0.227 -1.235 C6 NEZ 16 NEZ C15 C15 C 0 1 N N N 13.857 17.279 18.577 0.289 0.720 1.484 C15 NEZ 17 NEZ C16 C16 C 0 1 Y N N 12.641 16.619 17.911 0.065 0.452 2.950 C16 NEZ 18 NEZ C17 C17 C 0 1 Y N N 12.214 15.284 18.262 1.146 0.316 3.801 C17 NEZ 19 NEZ C18 C18 C 0 1 Y N N 11.067 14.815 17.563 0.941 0.070 5.146 C18 NEZ 20 NEZ C19 C19 C 0 1 Y N N 10.448 15.638 16.605 -0.344 -0.038 5.640 C19 NEZ 21 NEZ C24 C24 C 0 1 N N N 9.251 15.189 15.830 -0.568 -0.306 7.106 C24 NEZ 22 NEZ C20 C20 C 0 1 Y N N 10.884 16.948 16.267 -1.425 0.091 4.788 C20 NEZ 23 NEZ C21 C21 C 0 1 Y N N 12.014 17.448 16.945 -1.220 0.341 3.444 C21 NEZ 24 NEZ H141 1H14 H 0 0 N N N 14.222 15.548 19.852 1.223 -1.187 1.127 H141 NEZ 25 NEZ H142 2H14 H 0 0 N N N 14.836 15.352 18.283 -0.536 -1.169 0.862 H142 NEZ 26 NEZ H231 1H23 H 0 0 N N N 14.479 15.216 23.845 -4.149 -0.467 -0.464 H231 NEZ 27 NEZ H232 2H23 H 0 0 N N N 15.032 16.226 25.043 -4.809 -0.203 -1.986 H232 NEZ 28 NEZ HN8 HN8 H 0 1 N N N 17.060 17.025 24.704 -3.440 0.151 -3.826 HN8 NEZ 29 NEZ H2 H2 H 0 1 N N N 19.709 17.875 20.671 1.209 0.353 -4.516 H2 NEZ 30 NEZ H11 H11 H 0 1 N N N 20.014 18.062 17.783 3.961 0.235 -3.612 H11 NEZ 31 NEZ H12 H12 H 0 1 N N N 18.540 17.580 15.813 5.120 -0.149 -1.369 H12 NEZ 32 NEZ H151 1H15 H 0 0 N N N 14.390 18.001 17.915 -0.544 1.299 1.090 H151 NEZ 33 NEZ H152 2H15 H 0 0 N N N 13.586 18.005 19.379 1.215 1.281 1.355 H152 NEZ 34 NEZ H17 H17 H 0 1 N N N 12.730 14.664 19.014 2.151 0.402 3.415 H17 NEZ 35 NEZ H18 H18 H 0 1 N N N 10.657 13.811 17.764 1.786 -0.035 5.811 H18 NEZ 36 NEZ H241 1H24 H 0 0 N N N 8.471 14.873 16.562 -0.638 0.640 7.642 H241 NEZ 37 NEZ H242 2H24 H 0 0 N N N 8.760 15.841 15.071 -1.494 -0.867 7.236 H242 NEZ 38 NEZ H243 3H24 H 0 0 N N N 9.510 14.225 15.334 0.265 -0.886 7.501 H243 NEZ 39 NEZ H20 H20 H 0 1 N N N 10.364 17.555 15.506 -2.430 0.004 5.174 H20 NEZ 40 NEZ H21 H21 H 0 1 N N N 12.397 18.459 16.726 -2.065 0.446 2.779 H21 NEZ 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 NEZ C14 C5 SING N N 1 NEZ C14 C15 SING N N 2 NEZ C14 H141 SING N N 3 NEZ C14 H142 SING N N 4 NEZ C5 C4 SING Y N 5 NEZ C5 C6 DOUB Y N 6 NEZ C4 N10 SING Y N 7 NEZ C4 C3 DOUB Y N 8 NEZ N10 C9 DOUB Y N 9 NEZ C9 N23 SING N N 10 NEZ C9 N8 SING Y N 11 NEZ N23 H231 SING N N 12 NEZ N23 H232 SING N N 13 NEZ N8 C7 SING Y N 14 NEZ N8 HN8 SING N N 15 NEZ C7 O22 DOUB N N 16 NEZ C7 C3 SING Y N 17 NEZ C3 C2 SING Y N 18 NEZ C2 C1 DOUB Y N 19 NEZ C2 H2 SING N N 20 NEZ C1 N11 SING Y N 21 NEZ C1 C6 SING Y N 22 NEZ N11 C12 SING Y N 23 NEZ N11 H11 SING N N 24 NEZ C12 N13 DOUB Y N 25 NEZ C12 H12 SING N N 26 NEZ N13 C6 SING Y N 27 NEZ C15 C16 SING N N 28 NEZ C15 H151 SING N N 29 NEZ C15 H152 SING N N 30 NEZ C16 C17 DOUB Y N 31 NEZ C16 C21 SING Y N 32 NEZ C17 C18 SING Y N 33 NEZ C17 H17 SING N N 34 NEZ C18 C19 DOUB Y N 35 NEZ C18 H18 SING N N 36 NEZ C19 C24 SING N N 37 NEZ C19 C20 SING Y N 38 NEZ C24 H241 SING N N 39 NEZ C24 H242 SING N N 40 NEZ C24 H243 SING N N 41 NEZ C20 C21 DOUB Y N 42 NEZ C20 H20 SING N N 43 NEZ C21 H21 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 NEZ SMILES ACDLabs 10.04 "O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccc(cc4)C)N" NEZ SMILES_CANONICAL CACTVS 3.341 "Cc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1" NEZ SMILES CACTVS 3.341 "Cc1ccc(CCc2c3nc[nH]c3cc4C(=O)NC(=Nc24)N)cc1" NEZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3" NEZ SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)CCc2c3c(cc4c2N=C(NC4=O)N)[nH]cn3" NEZ InChI InChI 1.03 "InChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)" NEZ InChIKey InChI 1.03 SPVJRTJUEVXOMS-UHFFFAOYSA-N # 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 NEZ "SYSTEMATIC NAME" ACDLabs 10.04 "6-amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one" NEZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "6-amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydropyrimido[6,5-f]benzimidazol-8-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 NEZ "Create component" 2004-12-07 RCSB NEZ "Modify descriptor" 2011-06-04 RCSB #