data_AVK # _chem_comp.id AVK _chem_comp.name "~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-2-yl)ethanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 Cl N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-24 _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 311.809 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AVK _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 5OUM _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 AVK CL CL1 CL 0 0 N N N 6.608 140.023 351.350 -3.031 -2.210 0.595 CL AVK 1 AVK C C1 C 0 1 Y N N 5.175 139.050 351.348 -2.126 -0.900 -0.098 C AVK 2 AVK C11 C2 C 0 1 Y N N 3.965 139.602 350.950 -2.747 0.324 -0.347 C11 AVK 3 AVK C12 C3 C 0 1 Y N N 3.819 141.029 350.548 -4.182 0.511 -0.023 C12 AVK 4 AVK C17 C4 C 0 1 Y N N 2.713 141.776 350.944 -5.125 -0.419 -0.457 C17 AVK 5 AVK C16 C5 C 0 1 Y N N 2.598 143.109 350.593 -6.459 -0.241 -0.152 C16 AVK 6 AVK C15 C6 C 0 1 Y N N 3.577 143.717 349.840 -6.861 0.860 0.584 C15 AVK 7 AVK C14 C7 C 0 1 Y N N 4.676 142.993 349.436 -5.930 1.786 1.018 C14 AVK 8 AVK C13 C8 C 0 1 Y N N 4.799 141.659 349.785 -4.593 1.614 0.724 C13 AVK 9 AVK C10 C9 C 0 1 Y N N 2.845 138.771 350.953 -2.014 1.370 -0.903 C10 AVK 10 AVK C9 C10 C 0 1 Y N N 2.948 137.451 351.348 -0.678 1.191 -1.203 C9 AVK 11 AVK C2 C11 C 0 1 Y N N 4.159 136.913 351.752 -0.067 -0.025 -0.953 C2 AVK 12 AVK C1 C12 C 0 1 Y N N 5.279 137.732 351.743 -0.788 -1.066 -0.397 C1 AVK 13 AVK C3 C13 C 0 1 N N N 4.263 135.481 352.209 1.391 -0.213 -1.283 C3 AVK 14 AVK N N1 N 0 1 N N N 5.619 135.122 352.627 2.208 0.159 -0.121 N AVK 15 AVK C4 C14 C 0 1 N N N 5.782 133.685 352.844 3.639 -0.013 -0.407 C4 AVK 16 AVK C5 C15 C 0 1 N N N 6.835 133.538 353.919 4.456 0.384 0.825 C5 AVK 17 AVK C6 C16 C 0 1 Y N N 7.052 132.118 354.304 5.924 0.208 0.531 C6 AVK 18 AVK N2 N2 N 0 1 Y N N 6.419 131.072 353.791 6.873 1.160 0.664 N2 AVK 19 AVK C8 C17 C 0 1 Y N N 6.939 129.982 354.448 8.065 0.596 0.299 C8 AVK 20 AVK C7 C18 C 0 1 Y N N 7.874 130.379 355.344 7.805 -0.680 -0.044 C7 AVK 21 AVK N1 N3 N 0 1 Y N N 7.941 131.737 355.247 6.489 -0.891 0.113 N1 AVK 22 AVK H1 H1 H 0 1 N N N 1.936 141.310 351.532 -4.812 -1.278 -1.032 H1 AVK 23 AVK H2 H2 H 0 1 N N N 1.736 143.676 350.911 -7.190 -0.961 -0.488 H2 AVK 24 AVK H3 H3 H 0 1 N N N 3.483 144.758 349.567 -7.906 0.996 0.820 H3 AVK 25 AVK H4 H4 H 0 1 N N N 5.445 143.467 348.845 -6.249 2.641 1.595 H4 AVK 26 AVK H5 H5 H 0 1 N N N 5.665 141.100 349.462 -3.866 2.338 1.063 H5 AVK 27 AVK H6 H6 H 0 1 N N N 1.888 139.163 350.643 -2.490 2.319 -1.099 H6 AVK 28 AVK H7 H7 H 0 1 N N N 2.067 136.826 351.342 -0.109 2.001 -1.634 H7 AVK 29 AVK H8 H8 H 0 1 N N N 6.237 137.336 352.047 -0.305 -2.012 -0.201 H8 AVK 30 AVK H9 H9 H 0 1 N N N 3.581 135.332 353.059 1.574 -1.257 -1.537 H9 AVK 31 AVK H10 H10 H 0 1 N N N 3.964 134.824 351.379 1.656 0.418 -2.131 H10 AVK 32 AVK H11 H11 H 0 1 N N N 6.260 135.413 351.917 2.009 1.103 0.174 H11 AVK 33 AVK H13 H13 H 0 1 N N N 4.833 133.239 353.176 3.838 -1.056 -0.654 H13 AVK 34 AVK H14 H14 H 0 1 N N N 6.113 133.194 351.917 3.920 0.620 -1.248 H14 AVK 35 AVK H15 H15 H 0 1 N N N 7.783 133.952 353.545 4.258 1.426 1.072 H15 AVK 36 AVK H16 H16 H 0 1 N N N 6.514 134.101 354.808 4.175 -0.249 1.666 H16 AVK 37 AVK H17 H17 H 0 1 N N N 5.716 131.075 353.080 6.735 2.072 0.962 H17 AVK 38 AVK H18 H18 H 0 1 N N N 6.645 128.957 354.275 9.030 1.081 0.287 H18 AVK 39 AVK H19 H19 H 0 1 N N N 8.451 129.747 356.003 8.528 -1.407 -0.382 H19 AVK 40 # 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 AVK C14 C13 DOUB Y N 1 AVK C14 C15 SING Y N 2 AVK C13 C12 SING Y N 3 AVK C15 C16 DOUB Y N 4 AVK C12 C17 DOUB Y N 5 AVK C12 C11 SING N N 6 AVK C16 C17 SING Y N 7 AVK C11 C10 DOUB Y N 8 AVK C11 C SING Y N 9 AVK C10 C9 SING Y N 10 AVK C CL SING N N 11 AVK C C1 DOUB Y N 12 AVK C9 C2 DOUB Y N 13 AVK C1 C2 SING Y N 14 AVK C2 C3 SING N N 15 AVK C3 N SING N N 16 AVK N C4 SING N N 17 AVK C4 C5 SING N N 18 AVK N2 C6 SING Y N 19 AVK N2 C8 SING Y N 20 AVK C5 C6 SING N N 21 AVK C6 N1 DOUB Y N 22 AVK C8 C7 DOUB Y N 23 AVK N1 C7 SING Y N 24 AVK C17 H1 SING N N 25 AVK C16 H2 SING N N 26 AVK C15 H3 SING N N 27 AVK C14 H4 SING N N 28 AVK C13 H5 SING N N 29 AVK C10 H6 SING N N 30 AVK C9 H7 SING N N 31 AVK C1 H8 SING N N 32 AVK C3 H9 SING N N 33 AVK C3 H10 SING N N 34 AVK N H11 SING N N 35 AVK C4 H13 SING N N 36 AVK C4 H14 SING N N 37 AVK C5 H15 SING N N 38 AVK C5 H16 SING N N 39 AVK N2 H17 SING N N 40 AVK C8 H18 SING N N 41 AVK C7 H19 SING N N 42 # 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 AVK InChI InChI 1.03 "InChI=1S/C18H18ClN3/c19-17-12-14(13-20-9-8-18-21-10-11-22-18)6-7-16(17)15-4-2-1-3-5-15/h1-7,10-12,20H,8-9,13H2,(H,21,22)" AVK InChIKey InChI 1.03 HVVNUZVTSIFMPM-UHFFFAOYSA-N AVK SMILES_CANONICAL CACTVS 3.385 "Clc1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3" AVK SMILES CACTVS 3.385 "Clc1cc(CNCCc2[nH]ccn2)ccc1c3ccccc3" AVK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]ccn3" AVK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2Cl)CNCCc3[nH]ccn3" # 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 AVK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(3-chloranyl-4-phenyl-phenyl)methyl]-2-(1~{H}-imidazol-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 AVK "Create component" 2017-08-24 EBI AVK "Initial release" 2018-02-28 RCSB #