data_MQC # _chem_comp.id MQC _chem_comp.name "4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-12-17 _chem_comp.pdbx_modified_date 2020-05-15 _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 306.362 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MQC _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 6VA3 _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 MQC N1 N1 N 0 1 N N N 1.870 -15.204 -11.297 4.111 2.877 0.299 N1 MQC 1 MQC C1 C1 C 0 1 N N N 0.938 -14.179 -11.126 4.599 1.669 0.337 C1 MQC 2 MQC N4 N2 N 0 1 N N N 0.808 -13.543 -9.901 5.952 1.477 0.515 N4 MQC 3 MQC C2 C2 C 0 1 Y N N 0.114 -13.731 -12.290 3.699 0.504 0.189 C2 MQC 4 MQC C18 C3 C 0 1 Y N N -0.894 -12.749 -12.132 2.339 0.701 0.011 C18 MQC 5 MQC C17 C4 C 0 1 Y N N -1.679 -12.320 -13.229 1.497 -0.406 -0.128 C17 MQC 6 MQC C3 C5 C 0 1 Y N N 0.311 -14.283 -13.572 4.229 -0.796 0.225 C3 MQC 7 MQC C4 C6 C 0 1 Y N N -0.474 -13.881 -14.663 3.425 -1.882 0.085 C4 MQC 8 MQC C5 C7 C 0 1 Y N N -1.454 -12.902 -14.498 2.039 -1.714 -0.086 C5 MQC 9 MQC N2 N3 N 0 1 Y N N -2.203 -12.525 -15.602 1.234 -2.774 -0.224 N2 MQC 10 MQC C6 C8 C 0 1 Y N N -3.130 -11.501 -15.475 -0.063 -2.640 -0.385 C6 MQC 11 MQC C7 C9 C 0 1 N N N -3.773 -10.982 -16.749 -0.912 -3.876 -0.535 C7 MQC 12 MQC C8 C10 C 0 1 Y N N -3.405 -10.931 -14.216 -0.673 -1.395 -0.420 C8 MQC 13 MQC C9 C11 C 0 1 Y N N -2.683 -11.338 -13.074 0.101 -0.249 -0.313 C9 MQC 14 MQC N3 N4 N 0 1 N N N -2.897 -10.728 -11.838 -0.476 1.011 -0.361 N3 MQC 15 MQC C10 C12 C 0 1 Y N N -4.066 -10.266 -11.226 -1.867 1.142 -0.363 C10 MQC 16 MQC C16 C13 C 0 1 Y N N -5.338 -10.724 -11.622 -2.641 0.347 0.471 C16 MQC 17 MQC C11 C14 C 0 1 Y N N -3.958 -9.376 -10.142 -2.478 2.073 -1.195 C11 MQC 18 MQC C12 C15 C 0 1 Y N N -5.108 -8.942 -9.459 -3.853 2.203 -1.196 C12 MQC 19 MQC C13 C16 C 0 1 Y N N -6.368 -9.390 -9.861 -4.625 1.408 -0.370 C13 MQC 20 MQC C14 C17 C 0 1 Y N N -6.486 -10.281 -10.942 -4.021 0.481 0.467 C14 MQC 21 MQC O1 O1 O 0 1 N N N -7.710 -10.781 -11.333 -4.782 -0.297 1.282 O1 MQC 22 MQC C15 C18 C 0 1 N N N -8.748 -9.904 -11.786 -6.197 -0.106 1.225 C15 MQC 23 MQC H11 H1 H 0 1 N N N 2.384 -15.387 -10.459 4.701 3.641 0.396 H11 MQC 24 MQC H10 H2 H 0 1 N N N 1.384 -13.818 -9.131 6.542 2.241 0.612 H10 MQC 25 MQC H9 H3 H 0 1 N N N 0.138 -12.810 -9.787 6.315 0.578 0.543 H9 MQC 26 MQC H1 H4 H 0 1 N N N -1.067 -12.319 -11.156 1.934 1.701 -0.020 H1 MQC 27 MQC H2 H5 H 0 1 N N N 1.079 -15.028 -13.717 5.292 -0.935 0.364 H2 MQC 28 MQC H3 H6 H 0 1 N N N -0.319 -14.330 -15.633 3.848 -2.875 0.119 H3 MQC 29 MQC H15 H7 H 0 1 N N N -3.375 -11.535 -17.613 -1.247 -4.208 0.448 H15 MQC 30 MQC H17 H8 H 0 1 N N N -4.862 -11.123 -16.694 -1.779 -3.648 -1.156 H17 MQC 31 MQC H16 H9 H 0 1 N N N -3.547 -9.912 -16.864 -0.326 -4.665 -1.005 H16 MQC 32 MQC H4 H10 H 0 1 N N N -4.173 -10.178 -14.125 -1.742 -1.317 -0.554 H4 MQC 33 MQC H14 H11 H 0 1 N N N -2.068 -10.598 -11.294 0.085 1.801 -0.394 H14 MQC 34 MQC H5 H12 H 0 1 N N N -5.431 -11.415 -12.447 -2.170 -0.375 1.122 H5 MQC 35 MQC H8 H13 H 0 1 N N N -2.985 -9.024 -9.832 -1.876 2.696 -1.840 H8 MQC 36 MQC H7 H14 H 0 1 N N N -5.017 -8.263 -8.624 -4.325 2.927 -1.843 H7 MQC 37 MQC H6 H15 H 0 1 N N N -7.252 -9.052 -9.341 -5.700 1.512 -0.373 H6 MQC 38 MQC H18 H16 H 0 1 N N N -9.638 -10.494 -12.049 -6.436 0.923 1.495 H18 MQC 39 MQC H20 H17 H 0 1 N N N -9.003 -9.193 -10.986 -6.551 -0.307 0.214 H20 MQC 40 MQC H19 H18 H 0 1 N N N -8.400 -9.351 -12.671 -6.684 -0.787 1.923 H19 MQC 41 # # 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 MQC C7 C6 SING N N 1 MQC N2 C6 DOUB Y N 2 MQC N2 C5 SING Y N 3 MQC C6 C8 SING Y N 4 MQC C4 C5 DOUB Y N 5 MQC C4 C3 SING Y N 6 MQC C5 C17 SING Y N 7 MQC C8 C9 DOUB Y N 8 MQC C3 C2 DOUB Y N 9 MQC C17 C9 SING Y N 10 MQC C17 C18 DOUB Y N 11 MQC C9 N3 SING N N 12 MQC C2 C18 SING Y N 13 MQC C2 C1 SING N N 14 MQC N3 C10 SING N N 15 MQC C15 O1 SING N N 16 MQC C16 C10 DOUB Y N 17 MQC C16 C14 SING Y N 18 MQC O1 C14 SING N N 19 MQC N1 C1 DOUB N N 20 MQC C10 C11 SING Y N 21 MQC C1 N4 SING N N 22 MQC C14 C13 DOUB Y N 23 MQC C11 C12 DOUB Y N 24 MQC C13 C12 SING Y N 25 MQC N1 H11 SING N N 26 MQC N4 H10 SING N N 27 MQC N4 H9 SING N N 28 MQC C18 H1 SING N N 29 MQC C3 H2 SING N N 30 MQC C4 H3 SING N N 31 MQC C7 H15 SING N N 32 MQC C7 H17 SING N N 33 MQC C7 H16 SING N N 34 MQC C8 H4 SING N N 35 MQC N3 H14 SING N N 36 MQC C16 H5 SING N N 37 MQC C11 H8 SING N N 38 MQC C12 H7 SING N N 39 MQC C13 H6 SING N N 40 MQC C15 H18 SING N N 41 MQC C15 H20 SING N N 42 MQC C15 H19 SING N N 43 # # 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 MQC SMILES ACDLabs 12.01 "N=C(/N)c2cc1c(cc(nc1cc2)C)Nc3cccc(c3)OC" MQC InChI InChI 1.03 "InChI=1S/C18H18N4O/c1-11-8-17(22-13-4-3-5-14(10-13)23-2)15-9-12(18(19)20)6-7-16(15)21-11/h3-10H,1-2H3,(H3,19,20)(H,21,22)" MQC InChIKey InChI 1.03 FPVZIQCHGNLJIP-UHFFFAOYSA-N MQC SMILES_CANONICAL CACTVS 3.385 "COc1cccc(Nc2cc(C)nc3ccc(cc23)C(N)=N)c1" MQC SMILES CACTVS 3.385 "COc1cccc(Nc2cc(C)nc3ccc(cc23)C(N)=N)c1" MQC SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1ccc2c(c1)c(cc(n2)C)Nc3cccc(c3)OC)/N" MQC SMILES "OpenEye OEToolkits" 2.0.7 "Cc1cc(c2cc(ccc2n1)C(=N)N)Nc3cccc(c3)OC" # # 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 MQC "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(3-methoxyphenyl)amino]-2-methylquinoline-6-carboximidamide" MQC "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[(3-methoxyphenyl)amino]-2-methyl-quinoline-6-carboximidamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MQC "Create component" 2019-12-17 RCSB MQC "Initial release" 2020-05-20 RCSB ##