data_AQT # _chem_comp.id AQT _chem_comp.name "~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H26 Cl N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-22 _chem_comp.pdbx_modified_date 2018-02-23 _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 419.946 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AQT _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 5OTL _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 AQT N1 N1 N 0 1 Y N N 6.565 131.876 354.604 -5.061 1.675 -0.220 N1 AQT 1 AQT C1 C1 C 0 1 N N N 2.659 142.330 351.619 6.450 -0.930 1.617 C1 AQT 2 AQT N2 N2 N 0 1 Y N N 8.670 132.528 354.923 -4.852 -0.444 -0.696 N2 AQT 3 AQT C2 C2 C 0 1 Y N N 3.850 142.743 350.781 6.859 -0.363 0.282 C2 AQT 4 AQT C5 C3 C 0 1 Y N N 5.853 143.523 349.002 7.613 0.680 -2.174 C5 AQT 5 AQT C6 C4 C 0 1 Y N N 5.774 142.200 349.418 6.275 0.488 -1.897 C6 AQT 6 AQT C7 C5 C 0 1 Y N N 4.789 141.797 350.329 5.890 -0.036 -0.664 C7 AQT 7 AQT CL CL1 CL 0 0 N N N 6.440 141.306 352.852 4.754 1.643 1.571 CL AQT 8 AQT C24 C6 C 0 1 Y N N 5.483 140.094 352.070 3.838 0.488 0.654 C24 AQT 9 AQT C8 C7 C 0 1 Y N N 4.846 140.402 350.870 4.453 -0.245 -0.360 C8 AQT 10 AQT C4 C8 C 0 1 Y N N 4.951 144.454 349.474 8.571 0.359 -1.229 C4 AQT 11 AQT C3 C9 C 0 1 Y N N 3.962 144.070 350.360 8.194 -0.161 -0.004 C3 AQT 12 AQT C C10 C 0 1 N N N 1.321 142.578 350.999 6.270 -2.444 1.494 C AQT 13 AQT C23 C11 C 0 1 Y N N 5.414 138.836 352.632 2.499 0.288 0.932 C23 AQT 14 AQT C11 C12 C 0 1 Y N N 4.690 137.823 352.013 1.769 -0.631 0.202 C11 AQT 15 AQT C10 C13 C 0 1 Y N N 4.086 138.103 350.792 2.373 -1.357 -0.809 C10 AQT 16 AQT C9 C14 C 0 1 Y N N 4.165 139.368 350.222 3.712 -1.174 -1.088 C9 AQT 17 AQT C12 C15 C 0 1 N N N 4.556 136.471 352.677 0.309 -0.844 0.510 C12 AQT 18 AQT N N3 N 0 1 N N N 5.815 135.716 352.723 -0.501 0.076 -0.300 N AQT 19 AQT C13 C16 C 0 1 N N N 5.771 134.515 353.553 -1.933 -0.104 -0.026 C13 AQT 20 AQT C14 C17 C 0 1 N N N 7.215 134.124 353.713 -2.743 0.869 -0.886 C14 AQT 21 AQT C15 C18 C 0 1 Y N N 7.479 132.867 354.470 -4.212 0.685 -0.605 C15 AQT 22 AQT C22 C19 C 0 1 Y N N 8.537 131.210 355.341 -6.160 -0.254 -0.381 C22 AQT 23 AQT C16 C20 C 0 1 Y N N 7.222 130.788 355.154 -6.312 1.106 -0.065 C16 AQT 24 AQT C21 C21 C 0 1 Y N N 9.495 130.321 355.829 -7.267 -1.104 -0.318 C21 AQT 25 AQT C19 C22 C 0 1 Y N N 9.095 129.019 356.122 -8.499 -0.598 0.045 C19 AQT 26 AQT O O1 O 0 1 N N N 9.989 128.076 356.568 -9.577 -1.423 0.108 O AQT 27 AQT C20 C23 C 0 1 N N N 11.353 128.465 356.739 -10.823 -0.836 0.489 C20 AQT 28 AQT C18 C24 C 0 1 Y N N 7.771 128.606 355.950 -8.639 0.749 0.369 C18 AQT 29 AQT C17 C25 C 0 1 Y N N 6.821 129.490 355.458 -7.555 1.597 0.308 C17 AQT 30 AQT H1 H1 H 0 1 N N N 5.598 131.922 354.353 -4.832 2.606 -0.076 H1 AQT 31 AQT H2 H2 H 0 1 N N N 2.744 141.252 351.822 7.223 -0.714 2.355 H2 AQT 32 AQT H3 H3 H 0 1 N N N 2.702 142.886 352.567 5.510 -0.476 1.932 H3 AQT 33 AQT H5 H5 H 0 1 N N N 6.623 143.824 348.307 7.913 1.086 -3.129 H5 AQT 34 AQT H6 H6 H 0 1 N N N 6.478 141.476 349.036 5.528 0.740 -2.635 H6 AQT 35 AQT H7 H7 H 0 1 N N N 5.018 145.483 349.151 9.617 0.511 -1.450 H7 AQT 36 AQT H8 H8 H 0 1 N N N 3.266 144.807 350.732 8.946 -0.410 0.730 H8 AQT 37 AQT H9 H9 H 0 1 N N N 0.530 142.244 351.687 7.210 -2.898 1.179 H9 AQT 38 AQT H10 H10 H 0 1 N N N 1.203 143.653 350.799 5.974 -2.854 2.460 H10 AQT 39 AQT H11 H11 H 0 1 N N N 1.246 142.019 350.054 5.497 -2.659 0.756 H11 AQT 40 AQT H12 H12 H 0 1 N N N 5.927 138.636 353.561 2.023 0.852 1.721 H12 AQT 41 AQT H13 H13 H 0 1 N N N 3.545 137.323 350.277 1.797 -2.074 -1.375 H13 AQT 42 AQT H14 H14 H 0 1 N N N 3.695 139.554 349.268 4.182 -1.741 -1.878 H14 AQT 43 AQT H15 H15 H 0 1 N N N 4.202 136.622 353.708 0.034 -1.872 0.275 H15 AQT 44 AQT H16 H16 H 0 1 N N N 3.815 135.880 352.118 0.129 -0.652 1.567 H16 AQT 45 AQT H17 H17 H 0 1 N N N 6.049 135.443 351.790 -0.221 1.033 -0.148 H17 AQT 46 AQT H19 H19 H 0 1 N N N 5.315 134.733 354.530 -2.223 -1.127 -0.264 H19 AQT 47 AQT H20 H20 H 0 1 N N N 5.204 133.716 353.053 -2.129 0.093 1.028 H20 AQT 48 AQT H21 H21 H 0 1 N N N 7.644 134.006 352.707 -2.453 1.893 -0.647 H21 AQT 49 AQT H22 H22 H 0 1 N N N 7.728 134.944 354.236 -2.547 0.672 -1.940 H22 AQT 50 AQT H23 H23 H 0 1 N N N 10.518 130.633 355.976 -7.160 -2.153 -0.551 H23 AQT 51 AQT H24 H24 H 0 1 N N N 11.938 127.605 357.098 -11.598 -1.603 0.500 H24 AQT 52 AQT H25 H25 H 0 1 N N N 11.760 128.808 355.776 -10.730 -0.400 1.484 H25 AQT 53 AQT H26 H26 H 0 1 N N N 11.412 129.281 357.474 -11.091 -0.058 -0.225 H26 AQT 54 AQT H27 H27 H 0 1 N N N 7.486 127.595 356.201 -9.608 1.135 0.650 H27 AQT 55 AQT H28 H28 H 0 1 N N N 5.797 129.179 355.315 -7.673 2.643 0.552 H28 AQT 56 # 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 AQT C5 C6 DOUB Y N 1 AQT C5 C4 SING Y N 2 AQT C6 C7 SING Y N 3 AQT C4 C3 DOUB Y N 4 AQT C9 C10 DOUB Y N 5 AQT C9 C8 SING Y N 6 AQT C7 C2 DOUB Y N 7 AQT C7 C8 SING N N 8 AQT C3 C2 SING Y N 9 AQT C2 C1 SING N N 10 AQT C10 C11 SING Y N 11 AQT C8 C24 DOUB Y N 12 AQT C C1 SING N N 13 AQT C11 C23 DOUB Y N 14 AQT C11 C12 SING N N 15 AQT C24 C23 SING Y N 16 AQT C24 CL SING N N 17 AQT C12 N SING N N 18 AQT N C13 SING N N 19 AQT C13 C14 SING N N 20 AQT C14 C15 SING N N 21 AQT C15 N1 SING Y N 22 AQT C15 N2 DOUB Y N 23 AQT N1 C16 SING Y N 24 AQT N2 C22 SING Y N 25 AQT C16 C22 DOUB Y N 26 AQT C16 C17 SING Y N 27 AQT C22 C21 SING Y N 28 AQT C17 C18 DOUB Y N 29 AQT C21 C19 DOUB Y N 30 AQT C18 C19 SING Y N 31 AQT C19 O SING N N 32 AQT O C20 SING N N 33 AQT N1 H1 SING N N 34 AQT C1 H2 SING N N 35 AQT C1 H3 SING N N 36 AQT C5 H5 SING N N 37 AQT C6 H6 SING N N 38 AQT C4 H7 SING N N 39 AQT C3 H8 SING N N 40 AQT C H9 SING N N 41 AQT C H10 SING N N 42 AQT C H11 SING N N 43 AQT C23 H12 SING N N 44 AQT C10 H13 SING N N 45 AQT C9 H14 SING N N 46 AQT C12 H15 SING N N 47 AQT C12 H16 SING N N 48 AQT N H17 SING N N 49 AQT C13 H19 SING N N 50 AQT C13 H20 SING N N 51 AQT C14 H21 SING N N 52 AQT C14 H22 SING N N 53 AQT C21 H23 SING N N 54 AQT C20 H24 SING N N 55 AQT C20 H25 SING N N 56 AQT C20 H26 SING N N 57 AQT C18 H27 SING N N 58 AQT C17 H28 SING N N 59 # 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 AQT InChI InChI 1.03 "InChI=1S/C25H26ClN3O/c1-3-18-6-4-5-7-20(18)21-10-8-17(14-22(21)26)16-27-13-12-25-28-23-11-9-19(30-2)15-24(23)29-25/h4-11,14-15,27H,3,12-13,16H2,1-2H3,(H,28,29)" AQT InChIKey InChI 1.03 AJVQLZOVUZQUSB-UHFFFAOYSA-N AQT SMILES_CANONICAL CACTVS 3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl" AQT SMILES CACTVS 3.385 "CCc1ccccc1c2ccc(CNCCc3[nH]c4ccc(OC)cc4n3)cc2Cl" AQT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)OC" AQT SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)CNCCc3[nH]c4ccc(cc4n3)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 AQT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]-2-(5-methoxy-1~{H}-benzimidazol-2-yl)ethanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQT "Create component" 2017-08-22 EBI AQT "Initial release" 2018-02-28 RCSB #