data_AJK # _chem_comp.id AJK _chem_comp.name "(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]azanium" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 Cl N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2017-08-21 _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 311.829 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJK _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 5OT6 _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 AJK C8 C1 C 0 1 Y N N 6.814 131.289 358.622 7.965 0.699 -0.031 C8 AJK 1 AJK C3 C2 C 0 1 N N N 4.009 136.688 355.612 1.414 -0.327 -1.202 C3 AJK 2 AJK C4 C3 C 0 1 N N N 5.465 135.106 356.760 3.643 -0.160 -0.330 C4 AJK 3 AJK C1 C4 C 0 1 Y N N 5.044 138.917 355.058 -0.769 0.817 -0.775 C1 AJK 4 AJK N1 N1 N 0 1 Y N N 8.136 132.972 358.074 6.787 -1.055 0.570 N1 AJK 5 AJK C2 C5 C 0 1 Y N N 3.980 138.033 354.927 -0.049 -0.361 -0.842 C2 AJK 6 AJK C5 C6 C 0 1 N N N 6.761 134.386 356.545 4.479 -0.019 0.943 C5 AJK 7 AJK C6 C7 C 0 1 Y N N 6.935 133.202 357.447 5.942 0.015 0.583 C6 AJK 8 AJK C7 C8 C 0 1 Y N N 8.063 131.812 358.784 8.027 -0.628 0.198 C7 AJK 9 AJK C9 C9 C 0 1 Y N N 6.096 132.170 357.779 6.639 1.108 0.214 C9 AJK 10 AJK C10 C10 C 0 1 Y N N 2.824 138.485 354.307 -0.665 -1.571 -0.581 C10 AJK 11 AJK C13 C11 C 0 1 Y N N 3.525 142.153 353.746 -4.179 -0.461 0.167 C13 AJK 12 AJK C14 C12 C 0 1 Y N N 4.553 142.927 353.198 -4.677 0.370 1.169 C14 AJK 13 AJK C12 C13 C 0 1 Y N N 3.740 140.712 354.076 -2.737 -0.426 -0.181 C12 AJK 14 AJK C11 C14 C 0 1 Y N N 2.704 139.798 353.876 -2.006 -1.609 -0.251 C11 AJK 15 AJK C15 C15 C 0 1 Y N N 4.409 144.298 353.041 -6.018 0.329 1.493 C15 AJK 16 AJK C16 C16 C 0 1 Y N N 3.221 144.919 353.394 -6.867 -0.535 0.825 C16 AJK 17 AJK C18 C17 C 0 1 Y N N 2.326 142.795 354.070 -5.039 -1.329 -0.503 C18 AJK 18 AJK C17 C18 C 0 1 Y N N 2.176 144.163 353.891 -6.378 -1.362 -0.170 C17 AJK 19 AJK CL CL1 CL 0 0 N N N 6.210 141.318 355.017 -3.012 2.272 -0.355 CL AJK 20 AJK C C19 C 0 1 Y N N 4.910 140.235 354.666 -2.109 0.792 -0.440 C AJK 21 AJK N N2 N 1 1 N N N 5.337 136.071 355.670 2.217 -0.193 0.021 N AJK 22 AJK H1 H1 H 0 1 N N N 6.442 130.373 359.056 8.783 1.333 -0.341 H1 AJK 23 AJK H2 H2 H 0 1 N N N 3.644 136.817 356.641 1.684 -1.251 -1.714 H2 AJK 24 AJK H3 H3 H 0 1 N N N 3.337 136.009 355.067 1.607 0.521 -1.859 H3 AJK 25 AJK H4 H4 H 0 1 N N N 5.477 135.627 357.729 3.836 0.689 -0.987 H4 AJK 26 AJK H5 H5 H 0 1 N N N 4.627 134.394 356.737 3.913 -1.083 -0.842 H5 AJK 27 AJK H6 H6 H 0 1 N N N 5.981 138.572 355.469 -0.282 1.759 -0.980 H6 AJK 28 AJK H7 H7 H 0 1 N N N 8.939 133.565 358.018 6.547 -1.968 0.795 H7 AJK 29 AJK H8 H8 H 0 1 N N N 6.800 134.039 355.502 4.209 0.904 1.455 H8 AJK 30 AJK H9 H9 H 0 1 N N N 7.586 135.090 356.728 4.286 -0.868 1.600 H9 AJK 31 AJK H10 H10 H 0 1 N N N 8.858 131.380 359.374 8.907 -1.247 0.103 H10 AJK 32 AJK H11 H11 H 0 1 N N N 5.072 132.051 357.456 6.254 2.113 0.126 H11 AJK 33 AJK H12 H12 H 0 1 N N N 2.002 137.801 354.157 -0.098 -2.489 -0.635 H12 AJK 34 AJK H13 H13 H 0 1 N N N 5.473 142.450 352.892 -4.014 1.044 1.691 H13 AJK 35 AJK H14 H14 H 0 1 N N N 1.799 140.117 353.380 -2.487 -2.555 -0.052 H14 AJK 36 AJK H15 H15 H 0 1 N N N 5.225 144.883 352.643 -6.405 0.972 2.269 H15 AJK 37 AJK H16 H16 H 0 1 N N N 3.113 145.988 353.281 -7.916 -0.565 1.082 H16 AJK 38 AJK H17 H17 H 0 1 N N N 1.504 142.217 354.466 -4.658 -1.978 -1.277 H17 AJK 39 AJK H18 H18 H 0 1 N N N 1.239 144.639 354.141 -7.046 -2.035 -0.688 H18 AJK 40 AJK H19 H19 H 0 1 N N N 5.509 135.600 354.805 1.967 0.662 0.495 H19 AJK 41 AJK H20 H20 H 0 1 N N N 6.019 136.791 355.799 2.038 -0.978 0.628 H20 AJK 42 # 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 AJK C15 C14 DOUB Y N 1 AJK C15 C16 SING Y N 2 AJK C14 C13 SING Y N 3 AJK C16 C17 DOUB Y N 4 AJK C13 C18 DOUB Y N 5 AJK C13 C12 SING N N 6 AJK C11 C12 DOUB Y N 7 AJK C11 C10 SING Y N 8 AJK C17 C18 SING Y N 9 AJK C12 C SING Y N 10 AJK C10 C2 DOUB Y N 11 AJK C CL SING N N 12 AJK C C1 DOUB Y N 13 AJK C2 C1 SING Y N 14 AJK C2 C3 SING N N 15 AJK C3 N SING N N 16 AJK N C4 SING N N 17 AJK C5 C4 SING N N 18 AJK C5 C6 SING N N 19 AJK C6 C9 DOUB Y N 20 AJK C6 N1 SING Y N 21 AJK C9 C8 SING Y N 22 AJK N1 C7 SING Y N 23 AJK C8 C7 DOUB Y N 24 AJK C8 H1 SING N N 25 AJK C3 H2 SING N N 26 AJK C3 H3 SING N N 27 AJK C4 H4 SING N N 28 AJK C4 H5 SING N N 29 AJK C1 H6 SING N N 30 AJK N1 H7 SING N N 31 AJK C5 H8 SING N N 32 AJK C5 H9 SING N N 33 AJK C7 H10 SING N N 34 AJK C9 H11 SING N N 35 AJK C10 H12 SING N N 36 AJK C14 H13 SING N N 37 AJK C11 H14 SING N N 38 AJK C15 H15 SING N N 39 AJK C16 H16 SING N N 40 AJK C18 H17 SING N N 41 AJK C17 H18 SING N N 42 AJK N H19 SING N N 43 AJK N H20 SING N N 44 # 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 AJK InChI InChI 1.03 "InChI=1S/C19H19ClN2/c20-19-13-15(14-21-12-10-17-7-4-11-22-17)8-9-18(19)16-5-2-1-3-6-16/h1-9,11,13,21-22H,10,12,14H2/p+1" AJK InChIKey InChI 1.03 FMSBSBFLDMDDLK-UHFFFAOYSA-O AJK SMILES_CANONICAL CACTVS 3.385 "Clc1cc(C[NH2+]CCc2[nH]ccc2)ccc1c3ccccc3" AJK SMILES CACTVS 3.385 "Clc1cc(C[NH2+]CCc2[nH]ccc2)ccc1c3ccccc3" AJK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3ccc[nH]3" AJK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2Cl)C[NH2+]CCc3ccc[nH]3" # 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 AJK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3-chloranyl-4-phenyl-phenyl)methyl-[2-(1~{H}-pyrrol-2-yl)ethyl]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 AJK "Create component" 2017-08-21 EBI AJK "Initial release" 2018-02-28 RCSB #