data_KYZ # _chem_comp.id KYZ _chem_comp.name "~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N4 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-05 _chem_comp.pdbx_modified_date 2019-09-20 _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 402.424 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KYZ _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 6S7K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 KYZ O3 O1 O 0 1 N N N 166.091 -8.466 36.219 -0.312 -0.087 0.481 O3 KYZ 1 KYZ C4 C1 C 0 1 N N N 171.959 -7.274 34.951 3.547 4.618 0.643 C4 KYZ 2 KYZ C5 C2 C 0 1 Y N N 168.735 -8.938 35.256 1.811 1.448 0.004 C5 KYZ 3 KYZ O4 O2 O 0 1 N N N 169.352 -13.869 35.659 5.042 -2.177 0.837 O4 KYZ 4 KYZ C6 C3 C 0 1 N N N 166.676 -7.625 35.524 -0.529 1.005 -0.001 C6 KYZ 5 KYZ N1 N1 N 0 1 N N N 163.596 -6.289 35.290 -2.419 -0.820 0.501 N1 KYZ 6 KYZ C7 C4 C 0 1 N N N 165.969 -6.398 35.003 -1.938 1.405 -0.356 C7 KYZ 7 KYZ C8 C5 C 0 1 N N N 164.753 -6.031 35.808 -2.880 0.279 -0.017 C8 KYZ 8 KYZ N2 N2 N 0 1 N N N 162.463 -5.979 36.029 -3.240 -1.897 0.836 N2 KYZ 9 KYZ C9 C6 C 0 1 N N N 162.422 -5.433 37.262 -4.575 -1.861 0.640 C9 KYZ 10 KYZ C10 C7 C 0 1 Y N N 163.735 -5.111 37.849 -5.171 -0.651 0.059 C10 KYZ 11 KYZ C11 C8 C 0 1 Y N N 163.821 -4.479 39.092 -6.541 -0.541 -0.171 C11 KYZ 12 KYZ C12 C9 C 0 1 Y N N 165.063 -4.161 39.624 -7.047 0.618 -0.719 C12 KYZ 13 KYZ N3 N3 N 0 1 N N N 167.312 -13.025 36.723 4.272 -2.341 -1.502 N3 KYZ 14 KYZ C13 C10 C 0 1 Y N N 166.221 -4.444 38.909 -6.206 1.675 -1.043 C13 KYZ 15 KYZ C14 C11 C 0 1 Y N N 166.153 -5.061 37.671 -4.849 1.588 -0.824 C14 KYZ 16 KYZ C15 C12 C 0 1 Y N N 164.900 -5.401 37.133 -4.314 0.424 -0.271 C15 KYZ 17 KYZ S S1 S 0 1 N N N 168.292 -12.934 35.468 3.858 -2.013 0.068 S KYZ 18 KYZ O O3 O 0 1 N N N 167.483 -13.040 34.299 2.659 -2.730 0.325 O KYZ 19 KYZ C17 C13 C 0 1 N N N 165.950 -12.500 36.610 5.461 -1.719 -2.091 C17 KYZ 20 KYZ C C14 C 0 1 Y N N 169.012 -11.312 35.455 3.443 -0.302 0.151 C KYZ 21 KYZ C16 C15 C 0 1 Y N N 168.176 -10.213 35.384 2.139 0.102 -0.062 C16 KYZ 22 KYZ C3 C16 C 0 1 Y N N 170.123 -8.798 35.196 2.799 2.389 0.285 C3 KYZ 23 KYZ O1 O4 O 0 1 N N N 170.556 -7.502 35.075 2.482 3.710 0.351 O1 KYZ 24 KYZ C2 C17 C 0 1 Y N N 170.942 -9.909 35.269 4.104 1.976 0.497 C2 KYZ 25 KYZ C1 C18 C 0 1 Y N N 170.385 -11.176 35.394 4.423 0.632 0.430 C1 KYZ 26 KYZ N N4 N 0 1 N N N 167.954 -7.762 35.137 0.490 1.860 -0.218 N KYZ 27 KYZ O2 O5 O 0 1 N N N 161.357 -5.129 37.792 -5.272 -2.813 0.940 O2 KYZ 28 KYZ H1 H1 H 0 1 N N N 172.149 -6.194 34.863 3.978 4.371 1.613 H1 KYZ 29 KYZ H2 H2 H 0 1 N N N 172.474 -7.666 35.840 4.314 4.538 -0.127 H2 KYZ 30 KYZ H3 H3 H 0 1 N N N 172.336 -7.787 34.054 3.159 5.636 0.667 H3 KYZ 31 KYZ H4 H4 H 0 1 N N N 166.672 -5.553 35.026 -2.216 2.295 0.209 H4 KYZ 32 KYZ H5 H5 H 0 1 N N N 165.658 -6.588 33.965 -1.996 1.619 -1.423 H5 KYZ 33 KYZ H6 H6 H 0 1 N N N 161.582 -6.182 35.602 -2.841 -2.694 1.219 H6 KYZ 34 KYZ H7 H7 H 0 1 N N N 162.921 -4.238 39.639 -7.201 -1.358 0.077 H7 KYZ 35 KYZ H8 H8 H 0 1 N N N 165.130 -3.693 40.595 -8.108 0.705 -0.899 H8 KYZ 36 KYZ H9 H9 H 0 1 N N N 167.232 -13.993 36.961 3.727 -2.944 -2.031 H9 KYZ 37 KYZ H10 H10 H 0 1 N N N 167.183 -4.180 39.323 -6.621 2.575 -1.472 H10 KYZ 38 KYZ H11 H11 H 0 1 N N N 167.057 -5.280 37.122 -4.204 2.415 -1.080 H11 KYZ 39 KYZ H12 H12 H 0 1 N N N 165.420 -12.645 37.563 5.353 -0.635 -2.069 H12 KYZ 40 KYZ H13 H13 H 0 1 N N N 165.989 -11.427 36.373 6.343 -2.009 -1.520 H13 KYZ 41 KYZ H14 H14 H 0 1 N N N 165.417 -13.033 35.809 5.571 -2.052 -3.124 H14 KYZ 42 KYZ H15 H15 H 0 1 N N N 167.104 -10.338 35.427 1.375 -0.631 -0.279 H15 KYZ 43 KYZ H16 H16 H 0 1 N N N 172.015 -9.792 35.229 4.872 2.703 0.715 H16 KYZ 44 KYZ H17 H17 H 0 1 N N N 171.021 -12.048 35.443 5.441 0.312 0.596 H17 KYZ 45 KYZ H18 H18 H 0 1 N N N 168.394 -6.963 34.728 0.309 2.762 -0.527 H18 KYZ 46 # # 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 KYZ O S DOUB N N 1 KYZ C4 O1 SING N N 2 KYZ C7 C6 SING N N 3 KYZ C7 C8 SING N N 4 KYZ O1 C3 SING N N 5 KYZ N C5 SING N N 6 KYZ N C6 SING N N 7 KYZ C3 C5 DOUB Y N 8 KYZ C3 C2 SING Y N 9 KYZ C5 C16 SING Y N 10 KYZ C2 C1 DOUB Y N 11 KYZ N1 C8 DOUB N N 12 KYZ N1 N2 SING N N 13 KYZ C16 C DOUB Y N 14 KYZ C1 C SING Y N 15 KYZ C S SING N N 16 KYZ S O4 DOUB N N 17 KYZ S N3 SING N N 18 KYZ C6 O3 DOUB N N 19 KYZ C8 C15 SING N N 20 KYZ N2 C9 SING N N 21 KYZ C17 N3 SING N N 22 KYZ C15 C14 DOUB Y N 23 KYZ C15 C10 SING Y N 24 KYZ C9 O2 DOUB N N 25 KYZ C9 C10 SING N N 26 KYZ C14 C13 SING Y N 27 KYZ C10 C11 DOUB Y N 28 KYZ C13 C12 DOUB Y N 29 KYZ C11 C12 SING Y N 30 KYZ C4 H1 SING N N 31 KYZ C4 H2 SING N N 32 KYZ C4 H3 SING N N 33 KYZ C7 H4 SING N N 34 KYZ C7 H5 SING N N 35 KYZ N2 H6 SING N N 36 KYZ C11 H7 SING N N 37 KYZ C12 H8 SING N N 38 KYZ N3 H9 SING N N 39 KYZ C13 H10 SING N N 40 KYZ C14 H11 SING N N 41 KYZ C17 H12 SING N N 42 KYZ C17 H13 SING N N 43 KYZ C17 H14 SING N N 44 KYZ C16 H15 SING N N 45 KYZ C2 H16 SING N N 46 KYZ C1 H17 SING N N 47 KYZ N H18 SING N N 48 # # 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 KYZ InChI InChI 1.03 "InChI=1S/C18H18N4O5S/c1-19-28(25,26)11-7-8-16(27-2)15(9-11)20-17(23)10-14-12-5-3-4-6-13(12)18(24)22-21-14/h3-9,19H,10H2,1-2H3,(H,20,23)(H,22,24)" KYZ InChIKey InChI 1.03 GSAOPHWPZFNUCK-UHFFFAOYSA-N KYZ SMILES_CANONICAL CACTVS 3.385 "CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O)c3ccccc23)c1" KYZ SMILES CACTVS 3.385 "CN[S](=O)(=O)c1ccc(OC)c(NC(=O)CC2=NNC(=O)c3ccccc23)c1" KYZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNS(=O)(=O)c1ccc(c(c1)NC(=O)CC2=NNC(=O)c3c2cccc3)OC" KYZ SMILES "OpenEye OEToolkits" 2.0.7 "CNS(=O)(=O)c1ccc(c(c1)NC(=O)CC2=NNC(=O)c3c2cccc3)OC" # _pdbx_chem_comp_identifier.comp_id KYZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "~{N}-[2-methoxy-5-(methylsulfamoyl)phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KYZ "Create component" 2019-07-05 PDBE KYZ "Initial release" 2019-09-25 RCSB ##