data_N6V # _chem_comp.id N6V _chem_comp.name "N-{1-[2-(diethylamino)ethyl]-1H-indol-5-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-03 _chem_comp.pdbx_modified_date 2019-12-13 _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 355.434 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N6V _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 5QQK _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 N6V N1 N1 N 0 1 Y N N -3.579 8.876 37.027 -2.832 0.443 -1.305 N1 N6V 1 N6V N3 N2 N 0 1 N N N -5.205 12.685 30.561 4.390 -1.434 0.171 N3 N6V 2 N6V C4 C1 C 0 1 N N N -2.205 9.947 38.719 -4.613 0.601 0.364 C4 N6V 3 N6V C5 C2 C 0 1 N N N -3.612 9.285 38.404 -4.222 0.078 -1.020 C5 N6V 4 N6V C6 C3 C 0 1 Y N N -2.756 7.888 36.464 -2.438 1.551 -2.004 C6 N6V 5 N6V C7 C4 C 0 1 Y N N -2.778 7.988 35.088 -1.099 1.589 -2.085 C7 N6V 6 N6V C8 C5 C 0 1 Y N N -3.642 9.093 34.799 -0.593 0.409 -1.380 C8 N6V 7 N6V C10 C6 C 0 1 Y N N -4.855 10.837 33.681 0.826 -1.268 -0.410 C10 N6V 8 N6V C13 C7 C 0 1 Y N N -3.344 13.092 28.855 5.412 0.851 0.443 C13 N6V 9 N6V C15 C8 C 0 1 N N N -2.546 14.213 26.662 7.226 2.619 0.785 C15 N6V 10 N6V C17 C9 C 0 1 Y N N -5.062 10.670 36.118 -1.563 -1.455 -0.184 C17 N6V 11 N6V N N3 N 0 1 N N N -1.942 11.175 37.815 -6.007 0.235 0.650 N N6V 12 N6V C C10 C 0 1 N N N -2.139 12.971 39.511 -7.634 -1.594 0.673 C N6V 13 N6V O O1 O 0 1 N N N -3.172 11.669 31.394 2.954 0.258 0.078 O N6V 14 N6V C1 C11 C 0 1 N N N -1.222 12.295 38.542 -6.154 -1.221 0.773 C1 N6V 15 N6V C11 C12 C 0 1 N N N -4.410 11.943 31.507 3.143 -0.943 0.032 C11 N6V 16 N6V C12 C13 C 0 1 Y N N -4.717 13.118 29.409 5.464 -0.566 0.367 C12 N6V 17 N6V C14 C14 C 0 1 Y N N -3.464 13.840 27.707 6.700 1.215 0.633 C14 N6V 18 N6V C16 C15 C 0 1 Y N N -5.402 11.269 34.945 -0.300 -1.946 0.056 C16 N6V 19 N6V C18 C16 C 0 1 Y N N -4.162 9.592 36.038 -1.726 -0.275 -0.904 C18 N6V 20 N6V C2 C17 C 0 1 N N N -1.137 10.832 36.574 -6.493 0.917 1.857 C2 N6V 21 N6V C3 C18 C 0 1 N N N -1.527 11.713 35.374 -6.698 2.403 1.556 C3 N6V 22 N6V C9 C19 C 0 1 Y N N -3.980 9.748 33.606 0.684 -0.094 -1.126 C9 N6V 23 N6V N2 N4 N 0 1 N N N -5.142 11.666 32.629 2.105 -1.781 -0.157 N2 N6V 24 N6V N4 N5 N 0 1 Y N N -5.535 13.816 28.597 6.720 -0.894 0.517 N4 N6V 25 N6V O1 O2 O 0 1 Y N N -4.761 14.270 27.563 7.418 0.083 0.661 O1 N6V 26 N6V H1 H1 H 0 1 N N N -6.160 12.880 30.783 4.541 -2.392 0.135 H1 N6V 27 N6V H2 H2 H 0 1 N N N -1.413 9.202 38.550 -3.960 0.161 1.117 H2 N6V 28 N6V H3 H3 H 0 1 N N N -2.188 10.267 39.771 -4.511 1.686 0.384 H3 N6V 29 N6V H4 H4 H 0 1 N N N -4.419 10.016 38.563 -4.876 0.519 -1.773 H4 N6V 30 N6V H5 H5 H 0 1 N N N -3.774 8.413 39.054 -4.324 -1.007 -1.040 H5 N6V 31 N6V H6 H6 H 0 1 N N N -2.190 7.158 37.024 -3.106 2.287 -2.428 H6 N6V 32 N6V H7 H7 H 0 1 N N N -2.254 7.365 34.379 -0.507 2.347 -2.576 H7 N6V 33 N6V H8 H8 H 0 1 N N N -2.466 12.606 29.254 4.545 1.490 0.363 H8 N6V 34 N6V H9 H9 H 0 1 N N N -3.077 14.804 25.901 7.220 2.898 1.838 H9 N6V 35 N6V H10 H10 H 0 1 N N N -1.729 14.814 27.089 8.246 2.668 0.402 H10 N6V 36 N6V H11 H11 H 0 1 N N N -2.130 13.306 26.198 6.594 3.307 0.223 H11 N6V 37 N6V H12 H12 H 0 1 N N N -5.463 11.005 37.063 -2.428 -1.988 0.181 H12 N6V 38 N6V H14 H14 H 0 1 N N N -1.598 13.778 40.026 -8.170 -1.185 1.530 H14 N6V 39 N6V H15 H15 H 0 1 N N N -2.998 13.393 38.969 -8.051 -1.184 -0.246 H15 N6V 40 N6V H16 H16 H 0 1 N N N -2.496 12.239 40.250 -7.736 -2.680 0.666 H16 N6V 41 N6V H17 H17 H 0 1 N N N -0.363 11.878 39.088 -5.601 -1.711 -0.029 H17 N6V 42 N6V H18 H18 H 0 1 N N N -0.866 13.032 37.807 -5.761 -1.546 1.736 H18 N6V 43 N6V H19 H19 H 0 1 N N N -6.102 12.092 34.960 -0.179 -2.862 0.614 H19 N6V 44 N6V H20 H20 H 0 1 N N N -1.316 9.778 36.314 -7.440 0.475 2.167 H20 N6V 45 N6V H21 H21 H 0 1 N N N -0.069 10.980 36.791 -5.761 0.806 2.657 H21 N6V 46 N6V H22 H22 H 0 1 N N N -0.922 11.432 34.500 -5.771 2.827 1.171 H22 N6V 47 N6V H23 H23 H 0 1 N N N -2.593 11.568 35.144 -7.487 2.517 0.812 H23 N6V 48 N6V H24 H24 H 0 1 N N N -1.346 12.770 35.621 -6.984 2.923 2.470 H24 N6V 49 N6V H25 H25 H 0 1 N N N -3.577 9.422 32.658 1.557 0.431 -1.487 H25 N6V 50 N6V H26 H26 H 0 1 N N N -6.020 12.141 32.691 2.243 -2.741 -0.117 H26 N6V 51 # # 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 N6V C15 C14 SING N N 1 N6V O1 C14 SING Y N 2 N6V O1 N4 SING Y N 3 N6V C14 C13 DOUB Y N 4 N6V N4 C12 DOUB Y N 5 N6V C13 C12 SING Y N 6 N6V C12 N3 SING N N 7 N6V N3 C11 SING N N 8 N6V O C11 DOUB N N 9 N6V C11 N2 SING N N 10 N6V N2 C10 SING N N 11 N6V C9 C10 DOUB Y N 12 N6V C9 C8 SING Y N 13 N6V C10 C16 SING Y N 14 N6V C8 C7 SING Y N 15 N6V C8 C18 DOUB Y N 16 N6V C16 C17 DOUB Y N 17 N6V C7 C6 DOUB Y N 18 N6V C3 C2 SING N N 19 N6V C18 C17 SING Y N 20 N6V C18 N1 SING Y N 21 N6V C6 N1 SING Y N 22 N6V C2 N SING N N 23 N6V N1 C5 SING N N 24 N6V N C1 SING N N 25 N6V N C4 SING N N 26 N6V C5 C4 SING N N 27 N6V C1 C SING N N 28 N6V N3 H1 SING N N 29 N6V C4 H2 SING N N 30 N6V C4 H3 SING N N 31 N6V C5 H4 SING N N 32 N6V C5 H5 SING N N 33 N6V C6 H6 SING N N 34 N6V C7 H7 SING N N 35 N6V C13 H8 SING N N 36 N6V C15 H9 SING N N 37 N6V C15 H10 SING N N 38 N6V C15 H11 SING N N 39 N6V C17 H12 SING N N 40 N6V C H14 SING N N 41 N6V C H15 SING N N 42 N6V C H16 SING N N 43 N6V C1 H17 SING N N 44 N6V C1 H18 SING N N 45 N6V C16 H19 SING N N 46 N6V C2 H20 SING N N 47 N6V C2 H21 SING N N 48 N6V C3 H22 SING N N 49 N6V C3 H23 SING N N 50 N6V C3 H24 SING N N 51 N6V C9 H25 SING N N 52 N6V N2 H26 SING N N 53 # # 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 N6V SMILES ACDLabs 12.01 "n1(CCN(CC)CC)ccc2c1ccc(c2)NC(Nc3cc(C)on3)=O" N6V InChI InChI 1.03 "InChI=1S/C19H25N5O2/c1-4-23(5-2)10-11-24-9-8-15-13-16(6-7-17(15)24)20-19(25)21-18-12-14(3)26-22-18/h6-9,12-13H,4-5,10-11H2,1-3H3,(H2,20,21,22,25)" N6V InChIKey InChI 1.03 ORYDIOADGVZPNI-UHFFFAOYSA-N N6V SMILES_CANONICAL CACTVS 3.385 "CCN(CC)CCn1ccc2cc(NC(=O)Nc3cc(C)on3)ccc12" N6V SMILES CACTVS 3.385 "CCN(CC)CCn1ccc2cc(NC(=O)Nc3cc(C)on3)ccc12" N6V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN(CC)CCn1ccc2c1ccc(c2)NC(=O)Nc3cc(on3)C" N6V SMILES "OpenEye OEToolkits" 2.0.6 "CCN(CC)CCn1ccc2c1ccc(c2)NC(=O)Nc3cc(on3)C" # # 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 N6V "SYSTEMATIC NAME" ACDLabs 12.01 "N-{1-[2-(diethylamino)ethyl]-1H-indol-5-yl}-N'-(5-methyl-1,2-oxazol-3-yl)urea" N6V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[1-[2-(diethylamino)ethyl]indol-5-yl]-3-(5-methyl-1,2-oxazol-3-yl)urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site N6V "Create component" 2019-05-03 RCSB N6V "Initial release" 2019-12-18 RCSB ##