data_7UU # _chem_comp.id 7UU _chem_comp.name "~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N2 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-28 _chem_comp.pdbx_modified_date 2017-04-07 _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 342.412 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7UU _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 5WUU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 7UU C1 C1 C 0 1 Y N N -8.415 -6.124 -1.685 -6.455 -1.358 -0.152 C1 7UU 1 7UU C2 C2 C 0 1 Y N N -7.189 -6.742 -1.456 -6.114 -2.694 -0.102 C2 7UU 2 7UU C3 C3 C 0 1 Y N N -7.070 -7.739 -0.480 -4.786 -3.082 0.002 C3 7UU 3 7UU C4 C4 C 0 1 Y N N -8.177 -8.130 0.270 -3.788 -2.134 0.057 C4 7UU 4 7UU C5 C5 C 0 1 Y N N -9.392 -7.524 0.049 -4.119 -0.779 0.008 C5 7UU 5 7UU C6 C6 C 0 1 Y N N -9.512 -6.512 -0.955 -5.463 -0.388 -0.097 C6 7UU 6 7UU O7 O1 O 0 1 N N N -10.739 -5.870 -1.199 -5.779 0.925 -0.144 O7 7UU 7 7UU C8 C7 C 0 1 N N N -11.826 -6.204 -0.498 -4.837 1.880 -0.092 C8 7UU 8 7UU C9 C8 C 0 1 N N N -11.758 -7.237 0.524 -3.475 1.572 0.013 C9 7UU 9 7UU C10 C9 C 0 1 N N N -10.575 -7.874 0.784 -3.078 0.260 0.065 C10 7UU 10 7UU O11 O2 O 0 1 N N N -13.026 -5.545 -0.744 -5.177 3.050 -0.139 O11 7UU 11 7UU N12 N1 N 0 1 N N N -10.515 -8.916 1.789 -1.746 -0.075 0.169 N12 7UU 12 7UU C13 C10 C 0 1 N N N -11.759 -9.439 2.317 -0.728 0.978 0.225 C13 7UU 13 7UU C14 C11 C 0 1 N N N -12.161 -8.656 3.561 0.659 0.341 0.338 C14 7UU 14 7UU C15 C12 C 0 1 N N N -11.094 -8.782 4.645 1.721 1.440 0.396 C15 7UU 15 7UU N16 N2 N 0 1 N N N -11.306 -7.691 5.583 3.049 0.831 0.505 N16 7UU 16 7UU C17 C13 C 0 1 N N N -10.389 -6.577 5.741 3.745 0.529 -0.609 C17 7UU 17 7UU C18 C14 C 0 1 Y N N -9.070 -6.417 4.968 5.082 -0.062 -0.500 C18 7UU 18 7UU S19 S1 S 0 1 Y N N -7.726 -5.321 5.537 5.829 -0.629 0.988 S19 7UU 19 7UU C20 C15 C 0 1 Y N N -6.963 -5.246 4.087 7.242 -1.097 0.155 C20 7UU 20 7UU C21 C16 C 0 1 Y N N -7.564 -6.293 3.169 7.137 -0.834 -1.153 C21 7UU 21 7UU C22 C17 C 0 1 Y N N -8.883 -6.715 3.663 5.946 -0.266 -1.539 C22 7UU 22 7UU O23 O3 O 0 1 N N N -10.706 -5.765 6.542 3.264 0.747 -1.705 O23 7UU 23 7UU C24 C18 C 0 1 N N N -12.508 -7.681 6.399 3.620 0.549 1.824 C24 7UU 24 7UU H1 H1 H 0 1 N N N -8.503 -5.347 -2.430 -7.491 -1.068 -0.237 H1 7UU 25 7UU H2 H2 H 0 1 N N N -6.325 -6.451 -2.034 -6.889 -3.445 -0.145 H2 7UU 26 7UU H3 H3 H 0 1 N N N -6.113 -8.208 -0.307 -4.535 -4.131 0.040 H3 7UU 27 7UU H4 H4 H 0 1 N N N -8.082 -8.903 1.019 -2.755 -2.438 0.139 H4 7UU 28 7UU H5 H5 H 0 1 N N N -12.645 -7.502 1.080 -2.740 2.363 0.052 H5 7UU 29 7UU H6 H6 H 0 1 N N N -10.018 -9.685 1.387 -1.481 -1.007 0.206 H6 7UU 30 7UU H7 H7 H 0 1 N N N -12.547 -9.345 1.556 -0.778 1.580 -0.683 H7 7UU 31 7UU H8 H8 H 0 1 N N N -11.627 -10.499 2.579 -0.909 1.613 1.092 H8 7UU 32 7UU H9 H9 H 0 1 N N N -12.284 -7.595 3.296 0.709 -0.261 1.246 H9 7UU 33 7UU H10 H10 H 0 1 N N N -13.114 -9.051 3.944 0.839 -0.294 -0.529 H10 7UU 34 7UU H11 H11 H 0 1 N N N -11.193 -9.748 5.161 1.671 2.042 -0.512 H11 7UU 35 7UU H12 H12 H 0 1 N N N -10.092 -8.706 4.198 1.541 2.075 1.263 H12 7UU 36 7UU H14 H14 H 0 1 N N N -6.166 -4.565 3.829 8.108 -1.544 0.622 H14 7UU 37 7UU H16 H16 H 0 1 N N N -7.090 -6.675 2.277 7.926 -1.059 -1.855 H16 7UU 38 7UU H18 H18 H 0 1 N N N -9.622 -7.209 3.050 5.719 -0.000 -2.561 H18 7UU 39 7UU H20 H20 H 0 1 N N N -12.505 -6.791 7.046 3.430 -0.491 2.088 H20 7UU 40 7UU H21 H21 H 0 1 N N N -13.394 -7.657 5.747 4.695 0.728 1.801 H21 7UU 41 7UU H22 H22 H 0 1 N N N -12.536 -8.587 7.022 3.159 1.202 2.566 H22 7UU 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 7UU C1 C2 DOUB Y N 1 7UU C1 C6 SING Y N 2 7UU C2 C3 SING Y N 3 7UU O7 C6 SING N N 4 7UU O7 C8 SING N N 5 7UU C6 C5 DOUB Y N 6 7UU O11 C8 DOUB N N 7 7UU C8 C9 SING N N 8 7UU C3 C4 DOUB Y N 9 7UU C5 C4 SING Y N 10 7UU C5 C10 SING N N 11 7UU C9 C10 DOUB N N 12 7UU C10 N12 SING N N 13 7UU N12 C13 SING N N 14 7UU C13 C14 SING N N 15 7UU C21 C22 SING Y N 16 7UU C21 C20 DOUB Y N 17 7UU C14 C15 SING N N 18 7UU C22 C18 DOUB Y N 19 7UU C20 S19 SING Y N 20 7UU C15 N16 SING N N 21 7UU C18 S19 SING Y N 22 7UU C18 C17 SING N N 23 7UU N16 C17 SING N N 24 7UU N16 C24 SING N N 25 7UU C17 O23 DOUB N N 26 7UU C1 H1 SING N N 27 7UU C2 H2 SING N N 28 7UU C3 H3 SING N N 29 7UU C4 H4 SING N N 30 7UU C9 H5 SING N N 31 7UU N12 H6 SING N N 32 7UU C13 H7 SING N N 33 7UU C13 H8 SING N N 34 7UU C14 H9 SING N N 35 7UU C14 H10 SING N N 36 7UU C15 H11 SING N N 37 7UU C15 H12 SING N N 38 7UU C20 H14 SING N N 39 7UU C21 H16 SING N N 40 7UU C22 H18 SING N N 41 7UU C24 H20 SING N N 42 7UU C24 H21 SING N N 43 7UU C24 H22 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 7UU InChI InChI 1.03 "InChI=1S/C18H18N2O3S/c1-20(18(22)16-8-4-11-24-16)10-5-9-19-14-12-17(21)23-15-7-3-2-6-13(14)15/h2-4,6-8,11-12,19H,5,9-10H2,1H3" 7UU InChIKey InChI 1.03 GHTHAUJPTBYQOJ-UHFFFAOYSA-N 7UU SMILES_CANONICAL CACTVS 3.385 "CN(CCCNC1=CC(=O)Oc2ccccc12)C(=O)c3sccc3" 7UU SMILES CACTVS 3.385 "CN(CCCNC1=CC(=O)Oc2ccccc12)C(=O)c3sccc3" 7UU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(CCCNC1=CC(=O)Oc2c1cccc2)C(=O)c3cccs3" 7UU SMILES "OpenEye OEToolkits" 2.0.6 "CN(CCCNC1=CC(=O)Oc2c1cccc2)C(=O)c3cccs3" # 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 7UU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-methyl-~{N}-[3-[(2-oxidanylidenechromen-4-yl)amino]propyl]thiophene-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7UU "Create component" 2016-12-28 PDBJ 7UU "Initial release" 2017-04-12 RCSB #