data_AFK # _chem_comp.id AFK _chem_comp.name "[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 Cl N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-18 _chem_comp.pdbx_modified_date 2018-08-31 _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 261.747 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AFK _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 5OSR _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 AFK C1 C1 C 0 1 Y N N -106.329 -176.190 308.616 -1.852 -0.683 0.520 C1 AFK 1 AFK C2 C2 C 0 1 Y N N -105.035 -176.597 308.895 -3.233 -0.603 0.437 C2 AFK 2 AFK C3 C3 C 0 1 Y N N -104.675 -176.884 310.199 -3.836 0.576 0.040 C3 AFK 3 AFK C4 C4 C 0 1 Y N N -105.583 -176.774 311.239 -3.067 1.681 -0.276 C4 AFK 4 AFK C5 C5 C 0 1 N N N -105.174 -177.065 312.662 -3.735 2.962 -0.707 C5 AFK 5 AFK C6 C6 C 0 1 Y N N -106.876 -176.376 310.939 -1.690 1.616 -0.197 C6 AFK 6 AFK C14 C7 C 0 1 Y N N -109.091 -174.432 308.961 1.115 -0.492 -0.564 C14 AFK 7 AFK CL CL1 CL 0 0 N N N -107.906 -173.203 308.658 0.267 -1.464 -1.726 CL AFK 8 AFK C13 C8 C 0 1 Y N N -110.420 -174.113 308.773 2.492 -0.553 -0.483 C13 AFK 9 AFK C11 C9 C 0 1 Y N N -111.412 -175.054 309.018 3.169 0.226 0.439 C11 AFK 10 AFK C12 C10 C 0 1 N N N -112.855 -174.687 308.797 4.672 0.154 0.522 C12 AFK 11 AFK N N1 N 0 1 N N N -113.627 -175.675 308.049 5.260 1.150 -0.384 N AFK 12 AFK C10 C11 C 0 1 Y N N -111.031 -176.313 309.451 2.471 1.069 1.284 C10 AFK 13 AFK C9 C12 C 0 1 Y N N -109.698 -176.634 309.636 1.094 1.139 1.212 C9 AFK 14 AFK C8 C13 C 0 1 Y N N -108.697 -175.696 309.394 0.407 0.358 0.286 C8 AFK 15 AFK C7 C14 C 0 1 Y N N -107.274 -176.080 309.637 -1.072 0.433 0.201 C7 AFK 16 AFK O O1 O 0 1 N N N -106.764 -175.862 307.364 -1.258 -1.839 0.914 O AFK 17 AFK C C15 C 0 1 N N N -105.833 -175.983 306.294 -2.119 -2.935 1.230 C AFK 18 AFK H1 H1 H 0 1 N N N -104.311 -176.690 308.099 -3.838 -1.463 0.682 H1 AFK 19 AFK H2 H2 H 0 1 N N N -103.664 -177.201 310.411 -4.912 0.633 -0.024 H2 AFK 20 AFK H3 H3 H 0 1 N N N -104.803 -176.143 313.133 -3.937 3.579 0.169 H3 AFK 21 AFK H4 H4 H 0 1 N N N -106.042 -177.440 313.224 -3.078 3.502 -1.389 H4 AFK 22 AFK H5 H5 H 0 1 N N N -104.378 -177.825 312.667 -4.672 2.730 -1.212 H5 AFK 23 AFK H6 H6 H 0 1 N N N -107.597 -176.293 311.739 -1.093 2.481 -0.445 H6 AFK 24 AFK H7 H7 H 0 1 N N N -110.691 -173.124 308.433 3.042 -1.211 -1.140 H7 AFK 25 AFK H8 H8 H 0 1 N N N -112.886 -173.737 308.243 4.989 0.361 1.544 H8 AFK 26 AFK H9 H9 H 0 1 N N N -113.329 -174.554 309.780 5.005 -0.842 0.233 H9 AFK 27 AFK H10 H10 H 0 1 N N N -114.569 -175.355 307.947 6.268 1.122 -0.347 H10 AFK 28 AFK H11 H11 H 0 1 N N N -113.219 -175.802 307.145 4.929 1.018 -1.329 H11 AFK 29 AFK H13 H13 H 0 1 N N N -111.788 -177.058 309.648 3.005 1.675 2.001 H13 AFK 30 AFK H14 H14 H 0 1 N N N -109.430 -177.625 309.972 0.551 1.799 1.873 H14 AFK 31 AFK H15 H15 H 0 1 N N N -106.317 -175.688 305.351 -1.518 -3.794 1.530 H15 AFK 32 AFK H16 H16 H 0 1 N N N -104.970 -175.328 306.484 -2.783 -2.653 2.047 H16 AFK 33 AFK H17 H17 H 0 1 N N N -105.493 -177.026 306.220 -2.712 -3.195 0.353 H17 AFK 34 # 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 AFK C O SING N N 1 AFK O C1 SING N N 2 AFK N C12 SING N N 3 AFK C1 C2 DOUB Y N 4 AFK C1 C7 SING Y N 5 AFK CL C14 SING N N 6 AFK C13 C14 DOUB Y N 7 AFK C13 C11 SING Y N 8 AFK C12 C11 SING N N 9 AFK C2 C3 SING Y N 10 AFK C14 C8 SING Y N 11 AFK C11 C10 DOUB Y N 12 AFK C8 C9 DOUB Y N 13 AFK C8 C7 SING N N 14 AFK C10 C9 SING Y N 15 AFK C7 C6 DOUB Y N 16 AFK C3 C4 DOUB Y N 17 AFK C6 C4 SING Y N 18 AFK C4 C5 SING N N 19 AFK C2 H1 SING N N 20 AFK C3 H2 SING N N 21 AFK C5 H3 SING N N 22 AFK C5 H4 SING N N 23 AFK C5 H5 SING N N 24 AFK C6 H6 SING N N 25 AFK C13 H7 SING N N 26 AFK C12 H8 SING N N 27 AFK C12 H9 SING N N 28 AFK N H10 SING N N 29 AFK N H11 SING N N 30 AFK C10 H13 SING N N 31 AFK C9 H14 SING N N 32 AFK C H15 SING N N 33 AFK C H16 SING N N 34 AFK C H17 SING N N 35 # 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 AFK InChI InChI 1.03 "InChI=1S/C15H16ClNO/c1-10-3-6-15(18-2)13(7-10)12-5-4-11(9-17)8-14(12)16/h3-8H,9,17H2,1-2H3" AFK InChIKey InChI 1.03 FAUPJNHBQZGWOE-UHFFFAOYSA-N AFK SMILES_CANONICAL CACTVS 3.385 "COc1ccc(C)cc1c2ccc(CN)cc2Cl" AFK SMILES CACTVS 3.385 "COc1ccc(C)cc1c2ccc(CN)cc2Cl" AFK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)c2ccc(cc2Cl)CN)OC" AFK SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)c2ccc(cc2Cl)CN)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 AFK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-chloranyl-4-(2-methoxy-5-methyl-phenyl)phenyl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AFK "Create component" 2017-08-18 EBI AFK "Initial release" 2018-09-05 RCSB #