data_ZD7 # _chem_comp.id ZD7 _chem_comp.name "5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H26 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-18 _chem_comp.pdbx_modified_date 2015-04-17 _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 438.524 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ZD7 _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 4YAY _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 ZD7 C4 C1 C 0 1 Y N N -16.923 14.423 41.882 -3.692 -1.951 -0.472 C4 ZD7 1 ZD7 C3 C2 C 0 1 Y N N -18.352 14.857 40.006 -4.024 0.126 -1.427 C3 ZD7 2 ZD7 C2 C3 C 0 1 N N N -19.350 15.798 39.371 -4.622 0.953 -2.536 C2 ZD7 3 ZD7 C1 C4 C 0 1 N N N -20.754 15.293 39.580 -6.029 1.401 -2.135 C1 ZD7 4 ZD7 O1 O1 O 0 1 N N N -17.068 9.796 37.654 -1.340 2.415 2.619 O1 ZD7 5 ZD7 N1 N1 N 0 1 Y N N -17.848 15.247 41.236 -4.201 -1.183 -1.417 N1 ZD7 6 ZD7 C10 C5 C 0 1 N N N -18.455 13.136 37.967 -3.074 2.231 -0.452 C10 ZD7 7 ZD7 C11 C6 C 0 1 N N N -18.662 11.639 37.939 -2.997 2.759 0.981 C11 ZD7 8 ZD7 C12 C7 C 0 1 N N N -17.389 10.953 38.299 -2.065 1.900 1.795 C12 ZD7 9 ZD7 C13 C8 C 0 1 N N N -15.273 10.956 39.738 -1.211 -0.263 2.504 C13 ZD7 10 ZD7 C14 C9 C 0 1 Y N N -15.285 9.813 40.750 0.132 -0.509 1.867 C14 ZD7 11 ZD7 C15 C10 C 0 1 Y N N -16.568 9.233 41.285 0.334 -1.642 1.101 C15 ZD7 12 ZD7 C16 C11 C 0 1 Y N N -16.521 8.199 42.218 1.562 -1.873 0.515 C16 ZD7 13 ZD7 C17 C12 C 0 1 Y N N -14.054 9.336 41.172 1.157 0.403 2.047 C17 ZD7 14 ZD7 C18 C13 C 0 1 Y N N -14.005 8.228 42.198 2.389 0.184 1.466 C18 ZD7 15 ZD7 C19 C14 C 0 1 Y N N -15.171 7.693 42.692 2.600 -0.960 0.697 C19 ZD7 16 ZD7 N2 N2 N 0 1 N N N -16.562 11.514 39.304 -2.028 0.567 1.615 N2 ZD7 17 ZD7 C20 C15 C 0 1 Y N N -15.067 6.543 43.686 3.922 -1.201 0.070 C20 ZD7 18 ZD7 C21 C16 C 0 1 Y N N -15.522 6.712 44.973 4.552 -2.434 0.219 C21 ZD7 19 ZD7 C22 C17 C 0 1 Y N N -15.406 5.565 45.935 5.783 -2.654 -0.366 C22 ZD7 20 ZD7 C23 C18 C 0 1 Y N N -14.846 4.370 45.545 6.398 -1.656 -1.103 C23 ZD7 21 ZD7 C24 C19 C 0 1 Y N N -14.341 4.187 44.144 5.788 -0.429 -1.261 C24 ZD7 22 ZD7 C25 C20 C 0 1 Y N N -14.446 5.227 43.253 4.542 -0.190 -0.682 C25 ZD7 23 ZD7 C26 C21 C 0 1 Y N N -13.952 5.051 41.859 3.881 1.121 -0.854 C26 ZD7 24 ZD7 N3 N3 N 0 1 Y N N -14.695 5.291 40.673 4.362 2.182 -1.550 N3 ZD7 25 ZD7 N4 N4 N 0 1 Y N N -13.930 5.078 39.595 3.382 3.182 -1.421 N4 ZD7 26 ZD7 C5 C22 C 0 1 N N N -16.393 14.832 43.228 -3.918 -3.440 -0.522 C5 ZD7 27 ZD7 N5 N5 N 0 1 Y N N -12.697 4.706 40.096 2.435 2.687 -0.700 N5 ZD7 28 ZD7 C6 C23 C 0 1 N N N -17.292 14.304 44.302 -5.419 -3.726 -0.600 C6 ZD7 29 ZD7 N6 N6 N 0 1 Y N N -12.703 4.704 41.485 2.712 1.478 -0.366 N6 ZD7 30 ZD7 C7 C24 C 0 1 Y N N -16.469 13.205 41.302 -2.951 -1.408 0.559 C7 ZD7 31 ZD7 C8 C25 C 0 1 Y N N -16.979 12.776 39.954 -2.760 -0.030 0.594 C8 ZD7 32 ZD7 C9 C26 C 0 1 Y N N -17.899 13.576 39.336 -3.296 0.742 -0.431 C9 ZD7 33 ZD7 H1 H1 H 0 1 N N N -19.147 15.868 38.292 -3.999 1.829 -2.713 H1 ZD7 34 ZD7 H2 H2 H 0 1 N N N -19.251 16.794 39.828 -4.677 0.355 -3.445 H2 ZD7 35 ZD7 H3 H3 H 0 1 N N N -21.467 15.988 39.113 -6.653 0.525 -1.957 H3 ZD7 36 ZD7 H4 H4 H 0 1 N N N -20.858 14.298 39.122 -5.974 1.999 -1.225 H4 ZD7 37 ZD7 H5 H5 H 0 1 N N N -20.962 15.224 40.658 -6.462 1.999 -2.936 H5 ZD7 38 ZD7 H6 H6 H 0 1 N N N -17.742 13.418 37.178 -3.900 2.714 -0.973 H6 ZD7 39 ZD7 H7 H7 H 0 1 N N N -19.417 13.638 37.788 -2.140 2.451 -0.970 H7 ZD7 40 ZD7 H8 H8 H 0 1 N N N -19.444 11.364 38.662 -2.627 3.784 0.970 H8 ZD7 41 ZD7 H9 H9 H 0 1 N N N -18.971 11.331 36.929 -3.991 2.738 1.428 H9 ZD7 42 ZD7 H10 H10 H 0 1 N N N -14.757 10.589 38.838 -1.713 -1.216 2.674 H10 ZD7 43 ZD7 H11 H11 H 0 1 N N N -14.695 11.779 40.183 -1.074 0.250 3.456 H11 ZD7 44 ZD7 H12 H12 H 0 1 N N N -17.519 9.617 40.947 -0.471 -2.349 0.961 H12 ZD7 45 ZD7 H13 H13 H 0 1 N N N -17.433 7.764 42.599 1.719 -2.758 -0.083 H13 ZD7 46 ZD7 H14 H14 H 0 1 N N N -13.141 9.751 40.772 0.992 1.289 2.643 H14 ZD7 47 ZD7 H15 H15 H 0 1 N N N -13.052 7.856 42.544 3.188 0.897 1.606 H15 ZD7 48 ZD7 H16 H16 H 0 1 N N N -15.954 7.651 45.285 4.079 -3.217 0.793 H16 ZD7 49 ZD7 H17 H17 H 0 1 N N N -15.767 5.679 46.946 6.269 -3.611 -0.248 H17 ZD7 50 ZD7 H18 H18 H 0 1 N N N -14.769 3.558 46.253 7.361 -1.839 -1.557 H18 ZD7 51 ZD7 H19 H19 H 0 1 N N N -13.900 3.249 43.840 6.273 0.346 -1.837 H19 ZD7 52 ZD7 H20 H20 H 0 1 N N N -15.653 5.578 40.647 5.201 2.238 -2.033 H20 ZD7 53 ZD7 H21 H21 H 0 1 N N N -15.381 14.422 43.363 -3.423 -3.853 -1.401 H21 ZD7 54 ZD7 H22 H22 H 0 1 N N N -16.355 15.930 43.289 -3.506 -3.900 0.377 H22 ZD7 55 ZD7 H23 H23 H 0 1 N N N -16.903 14.604 45.286 -5.913 -3.313 0.279 H23 ZD7 56 ZD7 H24 H24 H 0 1 N N N -18.304 14.714 44.167 -5.830 -3.266 -1.498 H24 ZD7 57 ZD7 H25 H25 H 0 1 N N N -17.330 13.206 44.242 -5.582 -4.803 -0.636 H25 ZD7 58 ZD7 H26 H26 H 0 1 N N N -15.757 12.588 41.831 -2.528 -2.042 1.324 H26 ZD7 59 # 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 ZD7 O1 C12 DOUB N N 1 ZD7 C11 C10 SING N N 2 ZD7 C11 C12 SING N N 3 ZD7 C10 C9 SING N N 4 ZD7 C12 N2 SING N N 5 ZD7 N2 C13 SING N N 6 ZD7 N2 C8 SING N N 7 ZD7 C9 C8 DOUB Y N 8 ZD7 C9 C3 SING Y N 9 ZD7 C2 C1 SING N N 10 ZD7 C2 C3 SING N N 11 ZD7 N4 N5 DOUB Y N 12 ZD7 N4 N3 SING Y N 13 ZD7 C13 C14 SING N N 14 ZD7 C8 C7 SING Y N 15 ZD7 C3 N1 DOUB Y N 16 ZD7 N5 N6 SING Y N 17 ZD7 N3 C26 SING Y N 18 ZD7 C14 C17 DOUB Y N 19 ZD7 C14 C15 SING Y N 20 ZD7 C17 C18 SING Y N 21 ZD7 N1 C4 SING Y N 22 ZD7 C15 C16 DOUB Y N 23 ZD7 C7 C4 DOUB Y N 24 ZD7 N6 C26 DOUB Y N 25 ZD7 C26 C25 SING N N 26 ZD7 C4 C5 SING N N 27 ZD7 C18 C19 DOUB Y N 28 ZD7 C16 C19 SING Y N 29 ZD7 C19 C20 SING N N 30 ZD7 C5 C6 SING N N 31 ZD7 C25 C20 DOUB Y N 32 ZD7 C25 C24 SING Y N 33 ZD7 C20 C21 SING Y N 34 ZD7 C24 C23 DOUB Y N 35 ZD7 C21 C22 DOUB Y N 36 ZD7 C23 C22 SING Y N 37 ZD7 C2 H1 SING N N 38 ZD7 C2 H2 SING N N 39 ZD7 C1 H3 SING N N 40 ZD7 C1 H4 SING N N 41 ZD7 C1 H5 SING N N 42 ZD7 C10 H6 SING N N 43 ZD7 C10 H7 SING N N 44 ZD7 C11 H8 SING N N 45 ZD7 C11 H9 SING N N 46 ZD7 C13 H10 SING N N 47 ZD7 C13 H11 SING N N 48 ZD7 C15 H12 SING N N 49 ZD7 C16 H13 SING N N 50 ZD7 C17 H14 SING N N 51 ZD7 C18 H15 SING N N 52 ZD7 C21 H16 SING N N 53 ZD7 C22 H17 SING N N 54 ZD7 C23 H18 SING N N 55 ZD7 C24 H19 SING N N 56 ZD7 N3 H20 SING N N 57 ZD7 C5 H21 SING N N 58 ZD7 C5 H22 SING N N 59 ZD7 C6 H23 SING N N 60 ZD7 C6 H24 SING N N 61 ZD7 C6 H25 SING N N 62 ZD7 C7 H26 SING N N 63 # 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 ZD7 SMILES ACDLabs 12.01 "O=C2N(c1cc(nc(c1CC2)CC)CC)Cc5ccc(c3ccccc3c4nnnn4)cc5" ZD7 InChI InChI 1.03 "InChI=1S/C26H26N6O/c1-3-19-15-24-22(23(4-2)27-19)13-14-25(33)32(24)16-17-9-11-18(12-10-17)20-7-5-6-8-21(20)26-28-30-31-29-26/h5-12,15H,3-4,13-14,16H2,1-2H3,(H,28,29,30,31)" ZD7 InChIKey InChI 1.03 BFVNEYDCFJNLGN-UHFFFAOYSA-N ZD7 SMILES_CANONICAL CACTVS 3.385 "CCc1cc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C(=O)CCc2c(CC)n1" ZD7 SMILES CACTVS 3.385 "CCc1cc2N(Cc3ccc(cc3)c4ccccc4c5[nH]nnn5)C(=O)CCc2c(CC)n1" ZD7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCc1cc2c(c(n1)CC)CCC(=O)N2Cc3ccc(cc3)c4ccccc4c5[nH]nnn5" ZD7 SMILES "OpenEye OEToolkits" 1.9.2 "CCc1cc2c(c(n1)CC)CCC(=O)N2Cc3ccc(cc3)c4ccccc4c5[nH]nnn5" # 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 ZD7 "SYSTEMATIC NAME" ACDLabs 12.01 "5,7-diethyl-1-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-3,4-dihydro-1,6-naphthyridin-2(1H)-one" ZD7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "5,7-diethyl-1-[[4-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]-3,4-dihydro-1,6-naphthyridin-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 ZD7 "Create component" 2015-02-18 RCSB ZD7 "Initial release" 2015-04-22 RCSB #