data_2C8 # _chem_comp.id 2C8 _chem_comp.name "3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H19 N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-19 _chem_comp.pdbx_modified_date 2013-12-20 _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 437.450 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2C8 _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 4MSK _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 2C8 N1 N1 N 0 1 N N N 35.434 26.095 18.009 -6.361 1.698 0.518 N1 2C8 1 2C8 C1 C1 C 0 1 N N N 35.571 25.826 16.664 -7.693 1.459 0.464 C1 2C8 2 2C8 O1 O1 O 0 1 N N N 36.373 24.941 16.283 -8.503 2.338 0.691 O1 2C8 3 2C8 C2 C2 C 0 1 Y N N 34.943 26.630 15.651 -8.122 0.095 0.119 C2 2C8 4 2C8 C3 C3 C 0 1 Y N N 34.955 26.421 14.185 -9.467 -0.255 0.037 C3 2C8 5 2C8 C4 C4 C 0 1 Y N N 34.247 27.369 13.309 -9.814 -1.548 -0.290 C4 2C8 6 2C8 C5 C5 C 0 1 Y N N 33.531 28.520 13.865 -8.834 -2.500 -0.537 C5 2C8 7 2C8 C6 C6 C 0 1 Y N N 33.505 28.715 15.307 -7.498 -2.175 -0.461 C6 2C8 8 2C8 C7 C7 C 0 1 Y N N 34.179 27.784 16.192 -7.122 -0.871 -0.132 C7 2C8 9 2C8 N2 N2 N 0 1 N N N 34.124 27.958 17.550 -5.818 -0.507 -0.046 N2 2C8 10 2C8 C8 C8 C 0 1 N N N 34.709 27.159 18.462 -5.469 0.706 0.261 C8 2C8 11 2C8 C9 C9 C 0 1 N N N 34.605 27.549 19.900 -4.000 1.031 0.329 C9 2C8 12 2C8 C10 C10 C 0 1 N N N 33.169 27.508 20.313 -3.184 -0.223 0.007 C10 2C8 13 2C8 C11 C11 C 0 1 N N N 32.743 26.150 20.578 -1.714 0.102 0.075 C11 2C8 14 2C8 O2 O2 O 0 1 N N N 32.223 25.487 19.692 -1.354 1.226 0.354 O2 2C8 15 2C8 N3 N3 N 0 1 N N N 33.022 25.776 21.858 -0.800 -0.856 -0.174 N3 2C8 16 2C8 C12 C12 C 0 1 Y N N 32.672 24.657 22.554 0.558 -0.531 -0.219 C12 2C8 17 2C8 C13 C13 C 0 1 Y N N 33.153 24.516 23.920 1.507 -1.452 0.213 C13 2C8 18 2C8 C14 C14 C 0 1 Y N N 32.837 23.309 24.653 2.846 -1.135 0.169 C14 2C8 19 2C8 C15 C15 C 0 1 Y N N 31.878 23.612 21.937 0.958 0.710 -0.701 C15 2C8 20 2C8 C16 C16 C 0 1 Y N N 31.563 22.420 22.656 2.296 1.034 -0.749 C16 2C8 21 2C8 C18 C18 C 0 1 Y N N 31.756 20.983 24.744 4.687 0.457 -0.358 C18 2C8 22 2C8 C17 C17 C 0 1 Y N N 32.046 22.260 24.013 3.252 0.113 -0.310 C17 2C8 23 2C8 N4 N4 N 0 1 Y N N 31.093 19.862 24.326 5.202 1.589 -0.783 N4 2C8 24 2C8 N5 N5 N 0 1 Y N N 31.058 18.949 25.366 6.483 1.541 -0.678 N5 2C8 25 2C8 C19 C19 C 0 1 Y N N 31.710 19.539 26.418 6.838 0.378 -0.181 C19 2C8 26 2C8 C20 C20 C 0 1 Y N N 31.937 19.002 27.810 8.218 -0.071 0.095 C20 2C8 27 2C8 O3 O3 O 0 1 Y N N 32.131 20.779 26.015 5.710 -0.331 0.031 O3 2C8 28 2C8 C21 C21 C 0 1 Y N N 31.552 17.629 28.163 9.297 0.773 -0.175 C21 2C8 29 2C8 C22 C22 C 0 1 Y N N 31.764 17.120 29.517 10.583 0.347 0.085 C22 2C8 30 2C8 C23 C23 C 0 1 Y N N 32.370 17.957 30.556 10.805 -0.913 0.612 C23 2C8 31 2C8 C24 C24 C 0 1 Y N N 32.751 19.311 30.215 9.740 -1.754 0.882 C24 2C8 32 2C8 C25 C25 C 0 1 Y N N 32.545 19.842 28.869 8.448 -1.339 0.632 C25 2C8 33 2C8 H1 H1 H 0 1 N N N 35.879 25.493 18.672 -6.041 2.587 0.738 H1 2C8 34 2C8 H2 H2 H 0 1 N N N 35.480 25.578 13.761 -10.234 0.481 0.229 H2 2C8 35 2C8 H3 H3 H 0 1 N N N 34.256 27.214 12.240 -10.856 -1.823 -0.355 H3 2C8 36 2C8 H4 H4 H 0 1 N N N 33.028 29.217 13.211 -9.123 -3.509 -0.791 H4 2C8 37 2C8 H5 H5 H 0 1 N N N 32.979 29.562 15.722 -6.745 -2.924 -0.655 H5 2C8 38 2C8 H6 H6 H 0 1 N N N 35.186 26.846 20.516 -3.766 1.812 -0.395 H6 2C8 39 2C8 H7 H7 H 0 1 N N N 34.999 28.567 20.035 -3.750 1.379 1.331 H7 2C8 40 2C8 H8 H8 H 0 1 N N N 33.040 28.110 21.225 -3.418 -1.004 0.731 H8 2C8 41 2C8 H9 H9 H 0 1 N N N 32.551 27.928 19.506 -3.433 -0.571 -0.996 H9 2C8 42 2C8 H10 H10 H 0 1 N N N 33.575 26.431 22.373 -1.085 -1.772 -0.321 H10 2C8 43 2C8 H11 H11 H 0 1 N N N 33.737 25.300 24.380 1.192 -2.417 0.583 H11 2C8 44 2C8 H12 H12 H 0 1 N N N 33.184 23.184 25.668 3.582 -1.850 0.505 H12 2C8 45 2C8 H13 H13 H 0 1 N N N 31.522 23.737 20.925 0.219 1.421 -1.040 H13 2C8 46 2C8 H14 H14 H 0 1 N N N 30.970 21.645 22.193 2.607 1.998 -1.123 H14 2C8 47 2C8 H15 H15 H 0 1 N N N 31.108 16.989 27.415 9.125 1.757 -0.586 H15 2C8 48 2C8 H16 H16 H 0 1 N N N 31.469 16.109 29.756 11.419 0.999 -0.123 H16 2C8 49 2C8 H17 H17 H 0 1 N N N 32.529 17.573 31.553 11.814 -1.241 0.814 H17 2C8 50 2C8 H18 H18 H 0 1 N N N 33.196 19.942 30.970 9.920 -2.737 1.293 H18 2C8 51 2C8 H19 H19 H 0 1 N N N 32.839 20.857 28.644 7.618 -1.995 0.847 H19 2C8 52 # 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 2C8 C4 C5 DOUB Y N 1 2C8 C4 C3 SING Y N 2 2C8 C5 C6 SING Y N 3 2C8 C3 C2 DOUB Y N 4 2C8 C6 C7 DOUB Y N 5 2C8 C2 C7 SING Y N 6 2C8 C2 C1 SING N N 7 2C8 C7 N2 SING N N 8 2C8 O1 C1 DOUB N N 9 2C8 C1 N1 SING N N 10 2C8 N2 C8 DOUB N N 11 2C8 N1 C8 SING N N 12 2C8 C8 C9 SING N N 13 2C8 O2 C11 DOUB N N 14 2C8 C9 C10 SING N N 15 2C8 C10 C11 SING N N 16 2C8 C11 N3 SING N N 17 2C8 N3 C12 SING N N 18 2C8 C15 C12 DOUB Y N 19 2C8 C15 C16 SING Y N 20 2C8 C12 C13 SING Y N 21 2C8 C16 C17 DOUB Y N 22 2C8 C13 C14 DOUB Y N 23 2C8 C17 C14 SING Y N 24 2C8 C17 C18 SING N N 25 2C8 N4 C18 DOUB Y N 26 2C8 N4 N5 SING Y N 27 2C8 C18 O3 SING Y N 28 2C8 N5 C19 DOUB Y N 29 2C8 O3 C19 SING Y N 30 2C8 C19 C20 SING N N 31 2C8 C20 C21 DOUB Y N 32 2C8 C20 C25 SING Y N 33 2C8 C21 C22 SING Y N 34 2C8 C25 C24 DOUB Y N 35 2C8 C22 C23 DOUB Y N 36 2C8 C24 C23 SING Y N 37 2C8 N1 H1 SING N N 38 2C8 C3 H2 SING N N 39 2C8 C4 H3 SING N N 40 2C8 C5 H4 SING N N 41 2C8 C6 H5 SING N N 42 2C8 C9 H6 SING N N 43 2C8 C9 H7 SING N N 44 2C8 C10 H8 SING N N 45 2C8 C10 H9 SING N N 46 2C8 N3 H10 SING N N 47 2C8 C13 H11 SING N N 48 2C8 C14 H12 SING N N 49 2C8 C15 H13 SING N N 50 2C8 C16 H14 SING N N 51 2C8 C21 H15 SING N N 52 2C8 C22 H16 SING N N 53 2C8 C23 H17 SING N N 54 2C8 C24 H18 SING N N 55 2C8 C25 H19 SING N N 56 # 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 2C8 SMILES ACDLabs 12.01 "O=C1c5ccccc5N=C(N1)CCC(=O)Nc4ccc(c2nnc(o2)c3ccccc3)cc4" 2C8 InChI InChI 1.03 "InChI=1S/C25H19N5O3/c31-22(15-14-21-27-20-9-5-4-8-19(20)23(32)28-21)26-18-12-10-17(11-13-18)25-30-29-24(33-25)16-6-2-1-3-7-16/h1-13H,14-15H2,(H,26,31)(H,27,28,32)" 2C8 InChIKey InChI 1.03 ZNLWDFKEMBITLP-UHFFFAOYSA-N 2C8 SMILES_CANONICAL CACTVS 3.385 "O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)c4oc(nn4)c5ccccc5" 2C8 SMILES CACTVS 3.385 "O=C(CCC1=Nc2ccccc2C(=O)N1)Nc3ccc(cc3)c4oc(nn4)c5ccccc5" 2C8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nnc(o2)c3ccc(cc3)NC(=O)CCC4=Nc5ccccc5C(=O)N4" 2C8 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)c2nnc(o2)c3ccc(cc3)NC(=O)CCC4=Nc5ccccc5C(=O)N4" # 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 2C8 "SYSTEMATIC NAME" ACDLabs 12.01 "3-(4-oxo-3,4-dihydroquinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide" 2C8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-(4-oxidanylidene-3H-quinazolin-2-yl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2C8 "Create component" 2013-09-19 RCSB 2C8 "Initial release" 2013-12-25 RCSB #