data_AXH # _chem_comp.id AXH _chem_comp.name "6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-29 _chem_comp.pdbx_modified_date 2019-02-01 _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 448.580 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AXH _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 5OVI _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 AXH N3 N1 N 0 1 N N N 0.875 -31.774 42.911 -0.844 -0.770 0.774 N3 AXH 1 AXH C4 C1 C 0 1 Y N N 1.757 -31.308 43.815 -1.980 -1.262 0.166 C4 AXH 2 AXH C5 C2 C 0 1 Y N N 1.379 -30.434 44.863 -3.134 -0.455 0.022 C5 AXH 3 AXH C6 C3 C 0 1 Y N N 0.062 -29.990 45.069 -3.177 0.866 0.484 C6 AXH 4 AXH C7 C4 C 0 1 Y N N -0.267 -29.125 46.124 -4.315 1.603 0.320 C7 AXH 5 AXH C10 C5 C 0 1 Y N N 0.732 -28.693 47.001 -5.442 1.052 -0.305 C10 AXH 6 AXH C13 C6 C 0 1 Y N N 2.051 -29.127 46.805 -5.426 -0.245 -0.768 C13 AXH 7 AXH C21 C7 C 0 1 Y N N 1.164 -36.317 43.877 3.358 0.957 1.441 C21 AXH 8 AXH C22 C8 C 0 1 Y N N -0.084 -36.050 43.446 3.736 -0.070 0.658 C22 AXH 9 AXH C24 C9 C 0 1 Y N N -1.158 -36.908 43.688 5.102 -0.187 0.091 C24 AXH 10 AXH C26 C10 C 0 1 Y N N -2.982 -38.233 42.780 7.136 -1.430 -0.194 C26 AXH 11 AXH C28 C11 C 0 1 Y N N -2.589 -38.176 45.165 6.895 0.726 -1.218 C28 AXH 12 AXH C12 C12 C 0 1 N N N 1.437 -27.430 48.913 -7.678 1.187 -1.101 C12 AXH 13 AXH O11 O1 O 0 1 N N N 0.381 -27.851 48.026 -6.563 1.805 -0.456 O11 AXH 14 AXH O8 O2 O 0 1 N N N -1.549 -28.686 46.337 -4.356 2.886 0.769 O8 AXH 15 AXH C9 C13 C 0 1 N N N -2.551 -29.083 45.392 -3.176 3.391 1.398 C9 AXH 16 AXH C14 C14 C 0 1 Y N N 2.372 -29.992 45.750 -4.270 -1.019 -0.611 C14 AXH 17 AXH N15 N2 N 0 1 Y N N 3.645 -30.399 45.581 -4.202 -2.288 -1.045 N15 AXH 18 AXH C16 C15 C 0 1 Y N N 3.987 -31.227 44.579 -3.105 -2.988 -0.883 C16 AXH 19 AXH C18 C16 C 0 1 N N N 5.446 -31.662 44.427 -3.077 -4.408 -1.387 C18 AXH 20 AXH N17 N3 N 0 1 Y N N 3.056 -31.670 43.709 -2.019 -2.502 -0.303 N17 AXH 21 AXH C2 C17 C 0 1 N N R 1.155 -32.854 41.946 0.342 -1.620 0.907 C2 AXH 22 AXH C1 C18 C 0 1 N N N 0.227 -32.710 40.735 0.216 -2.477 2.169 C1 AXH 23 AXH C19 C19 C 0 1 Y N N 0.950 -34.200 42.644 1.572 -0.755 1.008 C19 AXH 24 AXH C23 C20 C 0 1 Y N N -0.195 -34.881 42.767 2.738 -1.015 0.423 C23 AXH 25 AXH S20 S1 S 0 1 Y N N 2.170 -35.050 43.408 1.680 0.743 1.922 S20 AXH 26 AXH C25 C21 C 0 1 Y N N -1.901 -37.371 42.594 5.866 -1.326 0.336 C25 AXH 27 AXH C27 C22 C 0 1 Y N N -3.326 -38.637 44.072 7.651 -0.405 -0.967 C27 AXH 28 AXH C29 C23 C 0 1 Y N N -1.502 -37.305 45.002 5.624 0.840 -0.693 C29 AXH 29 AXH C30 C24 C 0 1 N N N -0.757 -36.872 46.292 4.801 2.073 -0.968 C30 AXH 30 AXH N31 N4 N 0 1 N N N -1.647 -36.252 47.291 3.744 1.750 -1.936 N31 AXH 31 AXH C32 C25 C 0 1 N N N -0.899 -35.861 48.501 2.993 2.954 -2.316 C32 AXH 32 AXH H1 H1 H 0 1 N N N 0.613 -30.982 42.359 -0.828 0.140 1.109 H1 AXH 33 AXH H2 H2 H 0 1 N N N -0.717 -30.323 44.399 -2.314 1.300 0.967 H2 AXH 34 AXH H3 H3 H 0 1 N N N 2.829 -28.791 47.475 -6.299 -0.663 -1.248 H3 AXH 35 AXH H4 H4 H 0 1 N N N 1.468 -37.194 44.429 3.989 1.783 1.733 H4 AXH 36 AXH H5 H5 H 0 1 N N N -3.549 -38.585 41.931 7.730 -2.310 -0.001 H5 AXH 37 AXH H6 H6 H 0 1 N N N -2.863 -38.498 46.159 7.302 1.524 -1.822 H6 AXH 38 AXH H7 H7 H 0 1 N N N 1.025 -26.763 49.684 -7.392 0.882 -2.108 H7 AXH 39 AXH H8 H8 H 0 1 N N N 1.886 -28.312 49.393 -7.988 0.311 -0.530 H8 AXH 40 AXH H9 H9 H 0 1 N N N 2.207 -26.894 48.338 -8.504 1.895 -1.156 H9 AXH 41 AXH H10 H10 H 0 1 N N N -3.523 -28.661 45.688 -2.941 2.782 2.271 H10 AXH 42 AXH H11 H11 H 0 1 N N N -2.279 -28.713 44.392 -2.344 3.353 0.694 H11 AXH 43 AXH H12 H12 H 0 1 N N N -2.620 -30.181 45.370 -3.342 4.422 1.709 H12 AXH 44 AXH H13 H13 H 0 1 N N N 5.541 -32.330 43.558 -2.727 -4.421 -2.419 H13 AXH 45 AXH H14 H14 H 0 1 N N N 6.079 -30.775 44.278 -2.404 -5.001 -0.767 H14 AXH 46 AXH H15 H15 H 0 1 N N N 5.767 -32.193 45.335 -4.081 -4.831 -1.339 H15 AXH 47 AXH H16 H16 H 0 1 N N N 2.199 -32.784 41.605 0.424 -2.268 0.035 H16 AXH 48 AXH H17 H17 H 0 1 N N N 0.398 -31.735 40.256 -0.673 -3.102 2.096 H17 AXH 49 AXH H18 H18 H 0 1 N N N 0.437 -33.514 40.015 1.098 -3.109 2.268 H18 AXH 50 AXH H19 H19 H 0 1 N N N -0.820 -32.778 41.065 0.134 -1.828 3.041 H19 AXH 51 AXH H20 H20 H 0 1 N N N -1.131 -34.529 42.359 2.899 -1.888 -0.191 H20 AXH 52 AXH H21 H21 H 0 1 N N N -1.634 -37.057 41.596 5.465 -2.127 0.939 H21 AXH 53 AXH H22 H22 H 0 1 N N N -4.161 -39.305 44.226 8.647 -0.487 -1.376 H22 AXH 54 AXH H23 H23 H 0 1 N N N -0.290 -37.760 46.742 4.349 2.422 -0.040 H23 AXH 55 AXH H24 H24 H 0 1 N N N 0.023 -36.146 46.019 5.442 2.854 -1.377 H24 AXH 56 AXH H25 H25 H 0 1 N N N -2.069 -35.438 46.891 4.127 1.291 -2.749 H25 AXH 57 AXH H27 H27 H 0 1 N N N -1.587 -35.403 49.226 3.672 3.678 -2.768 H27 AXH 58 AXH H28 H28 H 0 1 N N N -0.435 -36.752 48.949 2.218 2.687 -3.034 H28 AXH 59 AXH H29 H29 H 0 1 N N N -0.116 -35.137 48.230 2.534 3.391 -1.430 H29 AXH 60 # 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 AXH C1 C2 SING N N 1 AXH C2 C19 SING N N 2 AXH C2 N3 SING N N 3 AXH C25 C26 DOUB Y N 4 AXH C25 C24 SING Y N 5 AXH C19 C23 DOUB Y N 6 AXH C19 S20 SING Y N 7 AXH C23 C22 SING Y N 8 AXH C26 C27 SING Y N 9 AXH N3 C4 SING N N 10 AXH S20 C21 SING Y N 11 AXH C22 C24 SING N N 12 AXH C22 C21 DOUB Y N 13 AXH C24 C29 DOUB Y N 14 AXH N17 C4 DOUB Y N 15 AXH N17 C16 SING Y N 16 AXH C4 C5 SING Y N 17 AXH C27 C28 DOUB Y N 18 AXH C18 C16 SING N N 19 AXH C16 N15 DOUB Y N 20 AXH C5 C6 DOUB Y N 21 AXH C5 C14 SING Y N 22 AXH C29 C28 SING Y N 23 AXH C29 C30 SING N N 24 AXH C6 C7 SING Y N 25 AXH C9 O8 SING N N 26 AXH N15 C14 SING Y N 27 AXH C14 C13 DOUB Y N 28 AXH C7 O8 SING N N 29 AXH C7 C10 DOUB Y N 30 AXH C30 N31 SING N N 31 AXH C13 C10 SING Y N 32 AXH C10 O11 SING N N 33 AXH N31 C32 SING N N 34 AXH O11 C12 SING N N 35 AXH N3 H1 SING N N 36 AXH C6 H2 SING N N 37 AXH C13 H3 SING N N 38 AXH C21 H4 SING N N 39 AXH C26 H5 SING N N 40 AXH C28 H6 SING N N 41 AXH C12 H7 SING N N 42 AXH C12 H8 SING N N 43 AXH C12 H9 SING N N 44 AXH C9 H10 SING N N 45 AXH C9 H11 SING N N 46 AXH C9 H12 SING N N 47 AXH C18 H13 SING N N 48 AXH C18 H14 SING N N 49 AXH C18 H15 SING N N 50 AXH C2 H16 SING N N 51 AXH C1 H17 SING N N 52 AXH C1 H18 SING N N 53 AXH C1 H19 SING N N 54 AXH C23 H20 SING N N 55 AXH C25 H21 SING N N 56 AXH C27 H22 SING N N 57 AXH C30 H23 SING N N 58 AXH C30 H24 SING N N 59 AXH N31 H25 SING N N 60 AXH C32 H27 SING N N 61 AXH C32 H28 SING N N 62 AXH C32 H29 SING N N 63 # 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 AXH InChI InChI 1.03 "InChI=1S/C25H28N4O2S/c1-15(24-10-18(14-32-24)19-9-7-6-8-17(19)13-26-3)27-25-20-11-22(30-4)23(31-5)12-21(20)28-16(2)29-25/h6-12,14-15,26H,13H2,1-5H3,(H,27,28,29)/t15-/m1/s1" AXH InChIKey InChI 1.03 WEGLOYDTDILXDA-OAHLLOKOSA-N AXH SMILES_CANONICAL CACTVS 3.385 "CNCc1ccccc1c2csc(c2)[C@@H](C)Nc3nc(C)nc4cc(OC)c(OC)cc34" AXH SMILES CACTVS 3.385 "CNCc1ccccc1c2csc(c2)[CH](C)Nc3nc(C)nc4cc(OC)c(OC)cc34" AXH SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1nc2cc(c(cc2c(n1)N[C@H](C)c3cc(cs3)c4ccccc4CNC)OC)OC" AXH SMILES "OpenEye OEToolkits" 2.0.6 "Cc1nc2cc(c(cc2c(n1)NC(C)c3cc(cs3)c4ccccc4CNC)OC)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 AXH "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-[4-[2-(methylaminomethyl)phenyl]thiophen-2-yl]ethyl]quinazolin-4-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AXH "Create component" 2017-08-29 EBI AXH "Initial release" 2019-02-06 RCSB #