data_AHK # _chem_comp.id AHK _chem_comp.name "2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H25 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-08-18 _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 390.928 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AHK _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 5OSZ _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 AHK CL CL1 CL 0 0 N N N -106.597 -175.252 316.065 3.934 2.103 0.920 CL AHK 1 AHK C23 C1 C 0 1 Y N N -107.088 -173.713 315.442 3.043 0.692 0.441 C23 AHK 2 AHK C8 C2 C 0 1 Y N N -106.139 -172.834 314.946 3.673 -0.320 -0.281 C8 AHK 3 AHK C7 C3 C 0 1 Y N N -104.683 -173.168 314.878 5.105 -0.193 -0.647 C7 AHK 4 AHK C6 C4 C 0 1 Y N N -104.072 -173.259 313.625 5.479 -0.090 -1.986 C6 AHK 5 AHK C5 C5 C 0 1 Y N N -102.744 -173.629 313.516 6.812 0.028 -2.320 C5 AHK 6 AHK C4 C6 C 0 1 Y N N -102.008 -173.905 314.641 7.778 0.044 -1.329 C4 AHK 7 AHK C3 C7 C 0 1 Y N N -102.591 -173.812 315.890 7.413 -0.058 0.001 C3 AHK 8 AHK C2 C8 C 0 1 Y N N -103.927 -173.446 316.028 6.081 -0.171 0.347 C2 AHK 9 AHK C1 C9 C 0 1 N N N -104.534 -173.370 317.413 5.685 -0.276 1.797 C1 AHK 10 AHK C C10 C 0 1 N N N -104.505 -174.672 318.190 5.538 -1.750 2.180 C AHK 11 AHK C22 C11 C 0 1 Y N N -108.433 -173.406 315.444 1.709 0.568 0.778 C22 AHK 12 AHK C11 C12 C 0 1 Y N N -108.882 -172.195 314.935 0.999 -0.556 0.398 C11 AHK 13 AHK C10 C13 C 0 1 Y N N -107.939 -171.299 314.453 1.618 -1.561 -0.323 C10 AHK 14 AHK C9 C14 C 0 1 Y N N -106.589 -171.607 314.458 2.953 -1.452 -0.658 C9 AHK 15 AHK C12 C15 C 0 1 N N N -110.366 -171.918 314.853 -0.456 -0.686 0.770 C12 AHK 16 AHK N N1 N 1 1 N N N -111.013 -172.733 313.809 -1.287 -0.102 -0.292 N AHK 17 AHK C13 C16 C 0 1 N N N -112.481 -172.620 313.765 -2.705 -0.229 0.071 C13 AHK 18 AHK C14 C17 C 0 1 N N N -113.037 -173.786 312.951 -3.570 0.380 -1.034 C14 AHK 19 AHK C15 C18 C 0 1 Y N N -114.523 -173.760 312.843 -5.025 0.250 -0.663 C15 AHK 20 AHK N2 N2 N 0 1 Y N N -115.294 -172.768 313.246 -5.908 1.282 -0.597 N2 AHK 21 AHK C21 C19 C 0 1 Y N N -116.592 -173.175 312.934 -7.129 0.755 -0.226 C21 AHK 22 AHK C16 C20 C 0 1 Y N N -116.554 -174.431 312.337 -6.926 -0.627 -0.077 C16 AHK 23 AHK N1 N3 N 0 1 Y N N -115.220 -174.781 312.295 -5.620 -0.868 -0.363 N1 AHK 24 AHK C20 C21 C 0 1 Y N N -117.818 -172.539 313.119 -8.387 1.297 0.002 C20 AHK 25 AHK C19 C22 C 0 1 Y N N -118.976 -173.177 312.698 -9.428 0.473 0.372 C19 AHK 26 AHK C18 C23 C 0 1 Y N N -118.921 -174.432 312.100 -9.227 -0.892 0.519 C18 AHK 27 AHK C17 C24 C 0 1 Y N N -117.707 -175.074 311.913 -7.996 -1.442 0.300 C17 AHK 28 AHK H1 H1 H 0 1 N N N -104.641 -173.039 312.734 4.726 -0.103 -2.760 H1 AHK 29 AHK H2 H2 H 0 1 N N N -102.284 -173.701 312.541 7.103 0.108 -3.357 H2 AHK 30 AHK H3 H3 H 0 1 N N N -100.972 -174.195 314.550 8.821 0.137 -1.595 H3 AHK 31 AHK H4 H4 H 0 1 N N N -102.003 -174.026 316.770 8.171 -0.045 0.770 H4 AHK 32 AHK H5 H5 H 0 1 N N N -103.979 -172.615 317.989 6.452 0.186 2.418 H5 AHK 33 AHK H6 H6 H 0 1 N N N -105.583 -173.055 317.311 4.735 0.235 1.952 H6 AHK 34 AHK H7 H7 H 0 1 N N N -104.965 -174.520 319.178 5.251 -1.827 3.229 H7 AHK 35 AHK H8 H8 H 0 1 N N N -105.066 -175.441 317.638 4.771 -2.213 1.559 H8 AHK 36 AHK H9 H9 H 0 1 N N N -103.463 -175.000 318.317 6.488 -2.262 2.025 H9 AHK 37 AHK H10 H10 H 0 1 N N N -109.143 -174.114 315.845 1.220 1.350 1.341 H10 AHK 38 AHK H11 H11 H 0 1 N N N -108.264 -170.344 314.067 1.060 -2.438 -0.614 H11 AHK 39 AHK H12 H12 H 0 1 N N N -105.876 -170.889 314.080 3.435 -2.238 -1.220 H12 AHK 40 AHK H13 H13 H 0 1 N N N -110.518 -170.854 314.621 -0.707 -1.740 0.889 H13 AHK 41 AHK H14 H14 H 0 1 N N N -110.827 -172.151 315.824 -0.640 -0.160 1.706 H14 AHK 42 AHK H15 H15 H 0 1 N N N -110.779 -173.691 313.972 -1.054 0.874 -0.402 H15 AHK 43 AHK H17 H17 H 0 1 N N N -112.765 -171.669 313.291 -2.956 -1.283 0.190 H17 AHK 44 AHK H18 H18 H 0 1 N N N -112.886 -172.656 314.787 -2.889 0.297 1.008 H18 AHK 45 AHK H19 H19 H 0 1 N N N -112.736 -174.727 313.435 -3.319 1.434 -1.154 H19 AHK 46 AHK H20 H20 H 0 1 N N N -112.610 -173.742 311.938 -3.386 -0.146 -1.971 H20 AHK 47 AHK H21 H21 H 0 1 N N N -115.011 -171.913 313.680 -5.715 2.216 -0.777 H21 AHK 48 AHK H23 H23 H 0 1 N N N -117.866 -171.565 313.583 -8.549 2.359 -0.111 H23 AHK 49 AHK H24 H24 H 0 1 N N N -119.932 -172.693 312.836 -10.407 0.893 0.549 H24 AHK 50 AHK H25 H25 H 0 1 N N N -119.834 -174.911 311.778 -10.052 -1.526 0.809 H25 AHK 51 AHK H26 H26 H 0 1 N N N -117.660 -176.048 311.450 -7.851 -2.506 0.417 H26 AHK 52 AHK H16 H16 H 0 1 N N N -110.651 -172.447 312.921 -1.117 -0.589 -1.159 H16 AHK 53 # 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 AHK C17 C18 DOUB Y N 1 AHK C17 C16 SING Y N 2 AHK C18 C19 SING Y N 3 AHK N1 C16 SING Y N 4 AHK N1 C15 DOUB Y N 5 AHK C16 C21 DOUB Y N 6 AHK C19 C20 DOUB Y N 7 AHK C15 C14 SING N N 8 AHK C15 N2 SING Y N 9 AHK C21 C20 SING Y N 10 AHK C21 N2 SING Y N 11 AHK C14 C13 SING N N 12 AHK C5 C6 DOUB Y N 13 AHK C5 C4 SING Y N 14 AHK C6 C7 SING Y N 15 AHK C13 N SING N N 16 AHK N C12 SING N N 17 AHK C10 C9 DOUB Y N 18 AHK C10 C11 SING Y N 19 AHK C9 C8 SING Y N 20 AHK C4 C3 DOUB Y N 21 AHK C12 C11 SING N N 22 AHK C7 C8 SING N N 23 AHK C7 C2 DOUB Y N 24 AHK C11 C22 DOUB Y N 25 AHK C8 C23 DOUB Y N 26 AHK C23 C22 SING Y N 27 AHK C23 CL SING N N 28 AHK C3 C2 SING Y N 29 AHK C2 C1 SING N N 30 AHK C1 C SING N N 31 AHK C6 H1 SING N N 32 AHK C5 H2 SING N N 33 AHK C4 H3 SING N N 34 AHK C3 H4 SING N N 35 AHK C1 H5 SING N N 36 AHK C1 H6 SING N N 37 AHK C H7 SING N N 38 AHK C H8 SING N N 39 AHK C H9 SING N N 40 AHK C22 H10 SING N N 41 AHK C10 H11 SING N N 42 AHK C9 H12 SING N N 43 AHK C12 H13 SING N N 44 AHK C12 H14 SING N N 45 AHK N H15 SING N N 46 AHK C13 H17 SING N N 47 AHK C13 H18 SING N N 48 AHK C14 H19 SING N N 49 AHK C14 H20 SING N N 50 AHK N2 H21 SING N N 51 AHK C20 H23 SING N N 52 AHK C19 H24 SING N N 53 AHK C18 H25 SING N N 54 AHK C17 H26 SING N N 55 AHK N H16 SING N N 56 # 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 AHK InChI InChI 1.03 "InChI=1S/C24H24ClN3/c1-2-18-7-3-4-8-19(18)20-12-11-17(15-21(20)25)16-26-14-13-24-27-22-9-5-6-10-23(22)28-24/h3-12,15,26H,2,13-14,16H2,1H3,(H,27,28)/p+1" AHK InChIKey InChI 1.03 KRBLCAFSNUMAQS-UHFFFAOYSA-O AHK SMILES_CANONICAL CACTVS 3.385 "CCc1ccccc1c2ccc(C[NH2+]CCc3[nH]c4ccccc4n3)cc2Cl" AHK SMILES CACTVS 3.385 "CCc1ccccc1c2ccc(C[NH2+]CCc3[nH]c4ccccc4n3)cc2Cl" AHK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)C[NH2+]CCc3[nH]c4ccccc4n3" AHK SMILES "OpenEye OEToolkits" 2.0.6 "CCc1ccccc1c2ccc(cc2Cl)C[NH2+]CCc3[nH]c4ccccc4n3" # 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 AHK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-(1~{H}-benzimidazol-2-yl)ethyl-[[3-chloranyl-4-(2-ethylphenyl)phenyl]methyl]azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AHK "Create component" 2017-08-18 EBI AHK "Initial release" 2018-02-28 RCSB #