data_DN3 # _chem_comp.id DN3 _chem_comp.name "3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 N6 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-01-20 _chem_comp.pdbx_modified_date 2012-03-23 _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 322.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DN3 _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 4DE2 _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 DN3 O14 O14 O 0 1 N N N -9.257 55.822 13.596 0.065 -0.137 -0.614 O14 DN3 1 DN3 C13 C13 C 0 1 N N N -8.859 55.981 12.446 0.513 0.881 -0.124 C13 DN3 2 DN3 C15 C15 C 0 1 Y N N -9.634 56.884 11.514 1.975 1.068 -0.015 C15 DN3 3 DN3 C16 C16 C 0 1 Y N N -9.281 56.999 10.171 2.493 2.233 0.552 C16 DN3 4 DN3 C17 C17 C 0 1 Y N N -9.964 57.906 9.361 3.858 2.399 0.656 C17 DN3 5 DN3 C18 C18 C 0 1 Y N N -11.013 58.666 9.865 4.714 1.413 0.198 C18 DN3 6 DN3 C19 C19 C 0 1 Y N N -11.293 58.623 11.231 4.208 0.255 -0.366 C19 DN3 7 DN3 C21 C21 C 0 1 N N N -12.410 59.466 11.825 5.148 -0.813 -0.863 C21 DN3 8 DN3 N22 N22 N 0 1 N N N -13.688 58.984 11.265 5.432 -1.759 0.225 N22 DN3 9 DN3 C23 C23 C 0 1 N N N -13.984 57.663 11.846 4.224 -2.505 0.603 C23 DN3 10 DN3 C24 C24 C 0 1 N N N -14.793 59.902 11.581 6.521 -2.673 -0.144 C24 DN3 11 DN3 C20 C20 C 0 1 Y N N -10.620 57.715 12.038 2.844 0.077 -0.475 C20 DN3 12 DN3 N12 N12 N 0 1 N N N -7.760 55.374 11.980 -0.324 1.842 0.315 N12 DN3 13 DN3 C10 C10 C 0 1 Y N N -6.904 54.561 12.758 -1.703 1.712 0.120 C10 DN3 14 DN3 C11 C11 C 0 1 Y N N -5.558 54.519 12.408 -2.297 0.461 0.185 C11 DN3 15 DN3 C6 C6 C 0 1 Y N N -4.657 53.762 13.150 -3.672 0.337 -0.010 C6 DN3 16 DN3 C7 C7 C 0 1 Y N N -5.090 53.035 14.254 -4.440 1.472 -0.271 C7 DN3 17 DN3 C8 C8 C 0 1 Y N N -6.425 53.092 14.624 -3.840 2.713 -0.335 C8 DN3 18 DN3 C9 C9 C 0 1 Y N N -7.341 53.832 13.864 -2.478 2.837 -0.135 C9 DN3 19 DN3 C2 C2 C 0 1 Y N N -3.228 53.718 12.762 -4.314 -0.995 0.058 C2 DN3 20 DN3 N1 N1 N 0 1 Y N N -2.751 53.983 11.529 -5.631 -1.265 -0.116 N1 DN3 21 DN3 N5 N5 N 0 1 Y N N -1.372 53.813 11.538 -5.747 -2.657 0.043 N5 DN3 22 DN3 N4 N4 N 0 1 Y N N -1.023 53.445 12.838 -4.563 -3.105 0.287 N4 DN3 23 DN3 N3 N3 N 0 1 Y N N -2.204 53.376 13.580 -3.713 -2.142 0.293 N3 DN3 24 DN3 H1 H1 H 0 1 N N N -8.487 56.392 9.762 1.825 3.004 0.909 H1 DN3 25 DN3 H2 H2 H 0 1 N N N -9.674 58.019 8.327 4.260 3.300 1.094 H2 DN3 26 DN3 H3 H3 H 0 1 N N N -11.605 59.283 9.206 5.783 1.548 0.281 H3 DN3 27 DN3 H4 H4 H 0 1 N N N -12.417 59.359 12.920 4.687 -1.344 -1.696 H4 DN3 28 DN3 H5 H5 H 0 1 N N N -12.261 60.523 11.561 6.078 -0.352 -1.196 H5 DN3 29 DN3 H7 H7 H 0 1 N N N -13.163 56.968 11.615 4.445 -3.147 1.455 H7 DN3 30 DN3 H8 H8 H 0 1 N N N -14.089 57.757 12.937 3.433 -1.804 0.871 H8 DN3 31 DN3 H9 H9 H 0 1 N N N -14.922 57.277 11.420 3.897 -3.117 -0.238 H9 DN3 32 DN3 H10 H10 H 0 1 N N N -15.728 59.514 11.150 7.423 -2.098 -0.352 H10 DN3 33 DN3 H11 H11 H 0 1 N N N -14.900 59.985 12.673 6.710 -3.363 0.678 H11 DN3 34 DN3 H12 H12 H 0 1 N N N -14.578 60.894 11.157 6.237 -3.237 -1.033 H12 DN3 35 DN3 H13 H13 H 0 1 N N N -10.865 57.653 13.088 2.450 -0.829 -0.911 H13 DN3 36 DN3 H14 H14 H 0 1 N N N -7.529 55.505 11.016 0.030 2.624 0.767 H14 DN3 37 DN3 H15 H15 H 0 1 N N N -5.210 55.079 11.553 -1.697 -0.414 0.387 H15 DN3 38 DN3 H16 H16 H 0 1 N N N -4.393 52.432 14.817 -5.506 1.379 -0.423 H16 DN3 39 DN3 H17 H17 H 0 1 N N N -6.761 52.563 15.503 -4.436 3.590 -0.537 H17 DN3 40 DN3 H18 H18 H 0 1 N N N -8.386 53.838 14.135 -2.014 3.812 -0.181 H18 DN3 41 DN3 H19 H19 H 0 1 N N N -3.299 54.257 10.739 -6.341 -0.633 -0.309 H19 DN3 42 # 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 DN3 C17 C18 DOUB Y N 1 DN3 C17 C16 SING Y N 2 DN3 C18 C19 SING Y N 3 DN3 C16 C15 DOUB Y N 4 DN3 C19 C21 SING N N 5 DN3 C19 C20 DOUB Y N 6 DN3 N22 C24 SING N N 7 DN3 N22 C21 SING N N 8 DN3 N22 C23 SING N N 9 DN3 C15 C20 SING Y N 10 DN3 C15 C13 SING N N 11 DN3 N1 N5 SING Y N 12 DN3 N1 C2 SING Y N 13 DN3 N5 N4 DOUB Y N 14 DN3 N12 C13 SING N N 15 DN3 N12 C10 SING N N 16 DN3 C11 C10 DOUB Y N 17 DN3 C11 C6 SING Y N 18 DN3 C13 O14 DOUB N N 19 DN3 C10 C9 SING Y N 20 DN3 C2 C6 SING N N 21 DN3 C2 N3 DOUB Y N 22 DN3 N4 N3 SING Y N 23 DN3 C6 C7 DOUB Y N 24 DN3 C9 C8 DOUB Y N 25 DN3 C7 C8 SING Y N 26 DN3 C16 H1 SING N N 27 DN3 C17 H2 SING N N 28 DN3 C18 H3 SING N N 29 DN3 C21 H4 SING N N 30 DN3 C21 H5 SING N N 31 DN3 C23 H7 SING N N 32 DN3 C23 H8 SING N N 33 DN3 C23 H9 SING N N 34 DN3 C24 H10 SING N N 35 DN3 C24 H11 SING N N 36 DN3 C24 H12 SING N N 37 DN3 C20 H13 SING N N 38 DN3 N12 H14 SING N N 39 DN3 C11 H15 SING N N 40 DN3 C7 H16 SING N N 41 DN3 C8 H17 SING N N 42 DN3 C9 H18 SING N N 43 DN3 N1 H19 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 DN3 SMILES ACDLabs 12.01 "O=C(c1cccc(c1)CN(C)C)Nc2cccc(c2)c3nnnn3" DN3 InChI InChI 1.03 "InChI=1S/C17H18N6O/c1-23(2)11-12-5-3-7-14(9-12)17(24)18-15-8-4-6-13(10-15)16-19-21-22-20-16/h3-10H,11H2,1-2H3,(H,18,24)(H,19,20,21,22)" DN3 InChIKey InChI 1.03 YNFKRUNLXWQDEZ-UHFFFAOYSA-N DN3 SMILES_CANONICAL CACTVS 3.370 "CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3" DN3 SMILES CACTVS 3.370 "CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3" DN3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3" DN3 SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)Cc1cccc(c1)C(=O)Nc2cccc(c2)c3[nH]nnn3" # 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 DN3 "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(dimethylamino)methyl]-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide" DN3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(dimethylamino)methyl]-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DN3 "Create component" 2012-01-20 RCSB #