data_E7W # _chem_comp.id E7W _chem_comp.name "(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H25 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-27 _chem_comp.pdbx_modified_date 2018-06-01 _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 391.466 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E7W _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 6FUI _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 E7W N1 N1 N 0 1 N N N 7.009 9.701 0.885 -1.869 0.458 0.238 N1 E7W 1 E7W C5 C1 C 0 1 N N R 8.991 8.517 1.211 -4.038 1.501 -0.197 C5 E7W 2 E7W C7 C2 C 0 1 N N N 9.840 9.785 1.325 -3.664 2.684 0.697 C7 E7W 3 E7W C10 C3 C 0 1 N N N 10.533 10.099 0.014 -4.081 2.385 2.139 C10 E7W 4 E7W C13 C4 C 0 1 N N N 9.425 10.540 -0.814 -3.360 1.128 2.628 C13 E7W 5 E7W C26 C5 C 0 1 Y N N 3.191 9.247 1.809 0.666 -2.716 -0.105 C26 E7W 6 E7W O21 O1 O 0 1 N N N 8.353 6.739 2.551 -2.839 1.072 -2.180 O21 E7W 7 E7W C19 C6 C 0 1 N N N 8.581 8.025 2.556 -3.627 1.794 -1.617 C19 E7W 8 E7W O20 O2 O 0 1 N N N 8.577 8.817 3.516 -4.137 2.859 -2.257 O20 E7W 9 E7W C16 C7 C 0 1 N N N 8.423 9.466 -1.030 -3.735 -0.056 1.734 C16 E7W 10 E7W C3 C8 C 0 1 N N S 7.852 8.731 0.255 -3.318 0.243 0.292 C3 E7W 11 E7W C23 C9 C 0 1 Y N N 5.762 9.469 1.233 -1.014 -0.623 0.121 C23 E7W 12 E7W N28 N2 N 0 1 Y N N 5.173 8.265 1.222 0.295 -0.396 0.064 N28 E7W 13 E7W C27 C10 C 0 1 Y N N 3.945 8.021 1.525 1.165 -1.390 -0.047 C27 E7W 14 E7W C47 C11 C 0 1 Y N N 1.838 9.161 2.109 1.514 -3.822 -0.222 C47 E7W 15 E7W C49 C12 C 0 1 Y N N 1.099 10.375 2.290 0.979 -5.076 -0.273 C49 E7W 16 E7W C51 C13 C 0 1 Y N N 1.691 11.629 2.164 -0.398 -5.269 -0.210 C51 E7W 17 E7W C53 C14 C 0 1 Y N N 3.009 11.734 1.845 -1.251 -4.212 -0.095 C53 E7W 18 E7W C25 C15 C 0 1 Y N N 3.809 10.525 1.742 -0.735 -2.909 -0.045 C25 E7W 19 E7W N24 N3 N 0 1 Y N N 5.062 10.668 1.348 -1.531 -1.836 0.067 N24 E7W 20 E7W N29 N4 N 0 1 N N N 3.408 6.753 1.647 2.520 -1.141 -0.106 N29 E7W 21 E7W C31 C16 C 0 1 Y N N 3.932 5.518 1.519 2.987 0.175 -0.165 C31 E7W 22 E7W C39 C17 C 0 1 Y N N 5.277 5.244 1.701 2.244 1.148 -0.822 C39 E7W 23 E7W C37 C18 C 0 1 Y N N 5.812 3.939 1.551 2.708 2.448 -0.879 C37 E7W 24 E7W C35 C19 C 0 1 Y N N 5.019 2.905 1.163 3.911 2.781 -0.284 C35 E7W 25 E7W C34 C20 C 0 1 Y N N 3.731 3.193 0.838 4.653 1.814 0.371 C34 E7W 26 E7W C32 C21 C 0 1 Y N N 3.237 4.471 1.084 4.192 0.515 0.437 C32 E7W 27 E7W C41 C22 C 0 1 N N N 2.881 2.048 0.322 5.960 2.183 1.024 C41 E7W 28 E7W N44 N5 N 0 1 N N N 2.236 1.379 1.376 7.055 2.006 0.061 N44 E7W 29 E7W H1 H1 H 0 1 N N N 7.481 9.967 1.725 -1.510 1.358 0.279 H1 E7W 30 E7W H2 H2 H 0 1 N N N 9.638 7.745 0.769 -5.116 1.341 -0.156 H2 E7W 31 E7W H3 H3 H 0 1 N N N 10.600 9.639 2.107 -2.586 2.843 0.657 H3 E7W 32 E7W H4 H4 H 0 1 N N N 9.190 10.629 1.599 -4.177 3.580 0.349 H4 E7W 33 E7W H5 H5 H 0 1 N N N 11.016 9.205 -0.407 -3.814 3.228 2.776 H5 E7W 34 E7W H6 H6 H 0 1 N N N 11.281 10.896 0.138 -5.158 2.226 2.180 H6 E7W 35 E7W H7 H7 H 0 1 N N N 9.818 10.859 -1.791 -2.283 1.288 2.588 H7 E7W 36 E7W H8 H8 H 0 1 N N N 8.932 11.391 -0.321 -3.657 0.915 3.655 H8 E7W 37 E7W H9 H9 H 0 1 N N N 8.373 8.346 4.315 -3.844 3.006 -3.166 H9 E7W 38 E7W H10 H10 H 0 1 N N N 7.570 9.913 -1.561 -3.221 -0.951 2.083 H10 E7W 39 E7W H11 H11 H 0 1 N N N 8.891 8.701 -1.667 -4.812 -0.215 1.775 H11 E7W 40 E7W H12 H12 H 0 1 N N N 7.337 7.796 -0.010 -3.584 -0.600 -0.345 H12 E7W 41 E7W H13 H13 H 0 1 N N N 1.354 8.200 2.204 2.584 -3.685 -0.273 H13 E7W 42 E7W H14 H14 H 0 1 N N N 0.048 10.316 2.532 1.633 -5.931 -0.364 H14 E7W 43 E7W H15 H15 H 0 1 N N N 1.102 12.521 2.320 -0.797 -6.272 -0.252 H15 E7W 44 E7W H16 H16 H 0 1 N N N 3.455 12.702 1.671 -2.317 -4.376 -0.048 H16 E7W 45 E7W H17 H17 H 0 1 N N N 2.435 6.752 1.876 3.149 -1.879 -0.106 H17 E7W 46 E7W H18 H18 H 0 1 N N N 5.942 6.052 1.967 1.305 0.888 -1.288 H18 E7W 47 E7W H19 H19 H 0 1 N N N 6.860 3.765 1.747 2.131 3.205 -1.389 H19 E7W 48 E7W H20 H20 H 0 1 N N N 5.398 1.895 1.115 4.272 3.798 -0.330 H20 E7W 49 E7W H21 H21 H 0 1 N N N 2.184 4.628 0.903 4.772 -0.239 0.948 H21 E7W 50 E7W H22 H22 H 0 1 N N N 2.122 2.447 -0.368 5.925 3.224 1.346 H22 E7W 51 E7W H23 H23 H 0 1 N N N 3.526 1.336 -0.214 6.129 1.541 1.888 H23 E7W 52 E7W H24 H24 H 0 1 N N N 1.684 0.631 1.008 6.890 2.542 -0.778 H24 E7W 53 E7W H25 H25 H 0 1 N N N 2.920 1.010 2.005 7.943 2.247 0.475 H25 E7W 54 # 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 E7W C16 C13 SING N N 1 E7W C16 C3 SING N N 2 E7W C13 C10 SING N N 3 E7W C10 C7 SING N N 4 E7W C3 N1 SING N N 5 E7W C3 C5 SING N N 6 E7W C41 C34 SING N N 7 E7W C41 N44 SING N N 8 E7W C34 C32 DOUB Y N 9 E7W C34 C35 SING Y N 10 E7W N1 C23 SING N N 11 E7W C32 C31 SING Y N 12 E7W C35 C37 DOUB Y N 13 E7W C5 C7 SING N N 14 E7W C5 C19 SING N N 15 E7W N28 C23 DOUB Y N 16 E7W N28 C27 SING Y N 17 E7W C23 N24 SING Y N 18 E7W N24 C25 DOUB Y N 19 E7W C31 N29 SING N N 20 E7W C31 C39 DOUB Y N 21 E7W C27 N29 SING N N 22 E7W C27 C26 DOUB Y N 23 E7W C37 C39 SING Y N 24 E7W C25 C26 SING Y N 25 E7W C25 C53 SING Y N 26 E7W C26 C47 SING Y N 27 E7W C53 C51 DOUB Y N 28 E7W C47 C49 DOUB Y N 29 E7W C51 C49 SING Y N 30 E7W O21 C19 DOUB N N 31 E7W C19 O20 SING N N 32 E7W N1 H1 SING N N 33 E7W C5 H2 SING N N 34 E7W C7 H3 SING N N 35 E7W C7 H4 SING N N 36 E7W C10 H5 SING N N 37 E7W C10 H6 SING N N 38 E7W C13 H7 SING N N 39 E7W C13 H8 SING N N 40 E7W O20 H9 SING N N 41 E7W C16 H10 SING N N 42 E7W C16 H11 SING N N 43 E7W C3 H12 SING N N 44 E7W C47 H13 SING N N 45 E7W C49 H14 SING N N 46 E7W C51 H15 SING N N 47 E7W C53 H16 SING N N 48 E7W N29 H17 SING N N 49 E7W C39 H18 SING N N 50 E7W C37 H19 SING N N 51 E7W C35 H20 SING N N 52 E7W C32 H21 SING N N 53 E7W C41 H22 SING N N 54 E7W C41 H23 SING N N 55 E7W N44 H24 SING N N 56 E7W N44 H25 SING N N 57 # 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 E7W InChI InChI 1.03 "InChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1" E7W InChIKey InChI 1.03 HGCXJWRMCKMKEG-MJGOQNOKSA-N E7W SMILES_CANONICAL CACTVS 3.385 "NCc1cccc(Nc2nc(N[C@H]3CCCC[C@H]3C(O)=O)nc4ccccc24)c1" E7W SMILES CACTVS 3.385 "NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)nc4ccccc24)c1" E7W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(nc(n2)N[C@H]3CCCC[C@H]3C(=O)O)Nc4cccc(c4)CN" E7W SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)c(nc(n2)NC3CCCCC3C(=O)O)Nc4cccc(c4)CN" # 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 E7W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site E7W "Create component" 2018-02-27 EBI E7W "Initial release" 2018-06-06 RCSB #