data_MVS # _chem_comp.id MVS _chem_comp.name "4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H17 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2022-03-21 _chem_comp.pdbx_modified_date 2023-01-13 _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 335.357 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MVS _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 7UDQ _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 MVS C10 C1 C 0 1 N N N 14.253 35.696 59.925 -3.768 3.575 0.626 C10 MVS 1 MVS C13 C2 C 0 1 Y N N 14.319 30.822 59.489 -2.962 -0.981 -0.593 C13 MVS 2 MVS C15 C3 C 0 1 Y N N 13.937 30.703 60.857 -1.604 -0.704 -0.614 C15 MVS 3 MVS C17 C4 C 0 1 Y N N 10.227 33.798 63.559 1.607 -2.064 1.418 C17 MVS 4 MVS C01 C5 C 0 1 N N N 11.181 32.158 69.361 6.677 0.635 -0.347 C01 MVS 5 MVS C02 C6 C 0 1 Y N N 11.413 32.221 67.921 5.264 0.451 -0.204 C02 MVS 6 MVS C03 C7 C 0 1 Y N N 12.509 31.548 67.329 4.379 1.393 -0.757 C03 MVS 7 MVS C04 C8 C 0 1 Y N N 12.752 31.599 65.976 3.035 1.237 -0.633 C04 MVS 8 MVS C05 C9 C 0 1 Y N N 11.942 32.309 65.087 2.517 0.129 0.052 C05 MVS 9 MVS C06 C10 C 0 1 Y N N 12.203 32.367 63.657 1.121 -0.057 0.196 C06 MVS 10 MVS C07 C11 C 0 1 Y N N 13.670 31.831 61.646 -1.151 0.575 -0.317 C07 MVS 11 MVS C08 C12 C 0 1 Y N N 13.800 33.108 61.026 -2.058 1.577 -0.000 C08 MVS 12 MVS C09 C13 C 0 1 Y N N 14.174 33.245 59.687 -3.416 1.302 0.020 C09 MVS 13 MVS C11 C14 C 0 1 Y N N 14.425 32.089 58.898 -3.870 0.022 -0.276 C11 MVS 14 MVS C12 C15 C 0 1 N N N 13.699 32.288 56.700 -5.757 -0.693 0.985 C12 MVS 15 MVS C14 C16 C 0 1 N N N 14.535 28.422 59.367 -2.416 -3.211 -1.212 C14 MVS 16 MVS C16 C17 C 0 1 Y N N 11.320 33.130 62.918 0.682 -1.173 0.891 C16 MVS 17 MVS C18 C18 C 0 1 Y N N 10.847 33.010 65.650 3.395 -0.829 0.616 C18 MVS 18 MVS C19 C19 C 0 1 Y N N 10.608 32.931 67.065 4.780 -0.653 0.478 C19 MVS 19 MVS N01 N1 N 0 1 N N N 10.984 32.117 70.499 7.798 0.781 -0.460 N01 MVS 20 MVS N02 N2 N 0 1 N N N 13.276 31.696 63.031 0.220 0.853 -0.337 N02 MVS 21 MVS N03 N3 N 0 1 Y N N 9.993 33.767 64.870 2.900 -1.882 1.279 N03 MVS 22 MVS O01 O1 O 0 1 N N N 14.275 34.492 59.118 -4.305 2.283 0.331 O01 MVS 23 MVS O02 O2 O 0 1 N N N 14.775 32.202 57.610 -5.205 -0.249 -0.255 O02 MVS 24 MVS O03 O3 O 0 1 N N N 14.558 29.706 58.739 -3.405 -2.232 -0.889 O03 MVS 25 MVS H05 H1 H 0 1 N N N 14.346 36.577 59.273 -4.581 4.262 0.856 H05 MVS 26 MVS H06 H2 H 0 1 N N N 13.304 35.749 60.479 -3.098 3.503 1.483 H06 MVS 27 MVS H07 H3 H 0 1 N N N 15.092 35.676 60.636 -3.214 3.943 -0.238 H07 MVS 28 MVS H14 H4 H 0 1 N N N 13.851 29.720 61.297 -0.898 -1.483 -0.860 H14 MVS 29 MVS H16 H5 H 0 1 N N N 9.548 34.364 62.939 1.254 -2.928 1.961 H16 MVS 30 MVS H01 H6 H 0 1 N N N 13.175 30.977 67.959 4.772 2.249 -1.287 H01 MVS 31 MVS H02 H7 H 0 1 N N N 13.606 31.067 65.584 2.365 1.968 -1.062 H02 MVS 32 MVS H04 H8 H 0 1 N N N 13.604 33.996 61.609 -1.705 2.571 0.231 H04 MVS 33 MVS H09 H9 H 0 1 N N N 14.090 32.377 55.676 -5.266 -1.616 1.293 H09 MVS 34 MVS H08 H10 H 0 1 N N N 13.080 31.382 56.778 -5.602 0.072 1.746 H08 MVS 35 MVS H10 H11 H 0 1 N N N 13.088 33.171 56.937 -6.825 -0.873 0.864 H10 MVS 36 MVS H13 H12 H 0 1 N N N 14.747 27.644 58.619 -2.904 -4.163 -1.426 H13 MVS 37 MVS H11 H13 H 0 1 N N N 15.298 28.387 60.158 -1.854 -2.886 -2.087 H11 MVS 38 MVS H12 H14 H 0 1 N N N 13.542 28.247 59.807 -1.737 -3.333 -0.368 H12 MVS 39 MVS H15 H15 H 0 1 N N N 11.455 33.223 61.850 -0.376 -1.350 1.021 H15 MVS 40 MVS H17 H16 H 0 1 N N N 9.756 33.454 67.474 5.465 -1.374 0.901 H17 MVS 41 MVS H03 H17 H 0 1 N N N 13.813 31.070 63.597 0.541 1.683 -0.724 H03 MVS 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 MVS C12 O02 SING N N 1 MVS O02 C11 SING N N 2 MVS O03 C14 SING N N 3 MVS O03 C13 SING N N 4 MVS C11 C13 DOUB Y N 5 MVS C11 C09 SING Y N 6 MVS O01 C09 SING N N 7 MVS O01 C10 SING N N 8 MVS C13 C15 SING Y N 9 MVS C09 C08 DOUB Y N 10 MVS C15 C07 DOUB Y N 11 MVS C08 C07 SING Y N 12 MVS C07 N02 SING N N 13 MVS C16 C17 DOUB Y N 14 MVS C16 C06 SING Y N 15 MVS N02 C06 SING N N 16 MVS C17 N03 SING Y N 17 MVS C06 C05 DOUB Y N 18 MVS N03 C18 DOUB Y N 19 MVS C05 C18 SING Y N 20 MVS C05 C04 SING Y N 21 MVS C18 C19 SING Y N 22 MVS C04 C03 DOUB Y N 23 MVS C19 C02 DOUB Y N 24 MVS C03 C02 SING Y N 25 MVS C02 C01 SING N N 26 MVS C01 N01 TRIP N N 27 MVS C10 H05 SING N N 28 MVS C10 H06 SING N N 29 MVS C10 H07 SING N N 30 MVS C15 H14 SING N N 31 MVS C17 H16 SING N N 32 MVS C03 H01 SING N N 33 MVS C04 H02 SING N N 34 MVS C08 H04 SING N N 35 MVS C12 H09 SING N N 36 MVS C12 H08 SING N N 37 MVS C12 H10 SING N N 38 MVS C14 H13 SING N N 39 MVS C14 H11 SING N N 40 MVS C14 H12 SING N N 41 MVS C16 H15 SING N N 42 MVS C19 H17 SING N N 43 MVS N02 H03 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 MVS SMILES ACDLabs 12.01 "COc1cc(cc(OC)c1OC)Nc1ccnc2cc(ccc12)C#N" MVS InChI InChI 1.03 "InChI=1S/C19H17N3O3/c1-23-17-9-13(10-18(24-2)19(17)25-3)22-15-6-7-21-16-8-12(11-20)4-5-14(15)16/h4-10H,1-3H3,(H,21,22)" MVS InChIKey InChI 1.03 BLWQIEISIMYCHD-UHFFFAOYSA-N MVS SMILES_CANONICAL CACTVS 3.385 "COc1cc(Nc2ccnc3cc(ccc23)C#N)cc(OC)c1OC" MVS SMILES CACTVS 3.385 "COc1cc(Nc2ccnc3cc(ccc23)C#N)cc(OC)c1OC" MVS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)Nc2ccnc3c2ccc(c3)C#N" MVS SMILES "OpenEye OEToolkits" 2.0.7 "COc1cc(cc(c1OC)OC)Nc2ccnc3c2ccc(c3)C#N" # 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 MVS "SYSTEMATIC NAME" ACDLabs 12.01 "4-(3,4,5-trimethoxyanilino)quinoline-7-carbonitrile" MVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MVS "Create component" 2022-03-21 RCSB MVS "Modify name" 2022-04-11 RCSB MVS "Initial release" 2023-01-18 RCSB #