data_A4N # _chem_comp.id A4N _chem_comp.name "[3-chloranyl-4-(2-methylphenyl)phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 Cl N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-16 _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 231.721 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4N _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 5ORH _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 A4N CL CL1 CL 0 0 N N N 13.068 120.951 369.789 -0.209 -2.100 -0.780 CL A4N 1 A4N C13 C1 C 0 1 Y N N 13.530 119.479 370.581 0.700 -0.732 -0.218 C13 A4N 2 A4N C12 C2 C 0 1 Y N N 12.614 118.875 371.419 2.074 -0.816 -0.097 C12 A4N 3 A4N C10 C3 C 0 1 Y N N 12.939 117.703 372.087 2.799 0.273 0.351 C10 A4N 4 A4N C11 C4 C 0 1 N N N 11.969 117.046 373.034 4.297 0.176 0.480 C11 A4N 5 A4N N N1 N 0 1 N N N 10.574 117.389 372.802 4.925 0.587 -0.783 N A4N 6 A4N C9 C5 C 0 1 Y N N 14.193 117.154 371.880 2.154 1.452 0.680 C9 A4N 7 A4N C8 C6 C 0 1 Y N N 15.109 117.756 371.037 0.782 1.547 0.564 C8 A4N 8 A4N C7 C7 C 0 1 Y N N 14.797 118.939 370.372 0.046 0.456 0.108 C7 A4N 9 A4N C6 C8 C 0 1 Y N N 15.827 119.583 369.503 -1.428 0.554 -0.025 C6 A4N 10 A4N C1 C9 C 0 1 Y N N 16.098 119.121 368.202 -2.257 -0.223 0.781 C1 A4N 11 A4N C C10 C 0 1 N N N 15.340 117.977 367.585 -1.658 -1.171 1.787 C A4N 12 A4N C5 C11 C 0 1 Y N N 16.549 120.659 370.019 -1.989 1.429 -0.954 C5 A4N 13 A4N C4 C12 C 0 1 Y N N 17.537 121.268 369.270 -3.361 1.517 -1.074 C4 A4N 14 A4N C3 C13 C 0 1 Y N N 17.813 120.819 368.004 -4.179 0.739 -0.274 C3 A4N 15 A4N C2 C14 C 0 1 Y N N 17.102 119.759 367.476 -3.628 -0.123 0.656 C2 A4N 16 A4N H1 H1 H 0 1 N N N 11.638 119.318 371.555 2.583 -1.734 -0.352 H1 A4N 17 A4N H2 H2 H 0 1 N N N 12.076 115.956 372.934 4.636 0.830 1.284 H2 A4N 18 A4N H3 H3 H 0 1 N N N 12.231 117.348 374.059 4.576 -0.853 0.706 H3 A4N 19 A4N H4 H4 H 0 1 N N N 9.998 116.915 373.468 4.630 1.515 -1.048 H4 A4N 20 A4N H5 H5 H 0 1 N N N 10.453 118.377 372.900 5.931 0.531 -0.722 H5 A4N 21 A4N H7 H7 H 0 1 N N N 14.461 116.238 372.386 2.725 2.299 1.030 H7 A4N 22 A4N H8 H8 H 0 1 N N N 16.079 117.303 370.892 0.280 2.468 0.823 H8 A4N 23 A4N H9 H9 H 0 1 N N N 15.852 117.031 367.815 -1.523 -0.654 2.738 H9 A4N 24 A4N H10 H10 H 0 1 N N N 14.319 117.950 367.994 -2.324 -2.022 1.927 H10 A4N 25 A4N H11 H11 H 0 1 N N N 15.294 118.113 366.494 -0.691 -1.522 1.425 H11 A4N 26 A4N H12 H12 H 0 1 N N N 16.333 121.020 371.014 -1.351 2.038 -1.578 H12 A4N 27 A4N H13 H13 H 0 1 N N N 18.092 122.098 369.681 -3.797 2.195 -1.793 H13 A4N 28 A4N H14 H14 H 0 1 N N N 18.587 121.294 367.419 -5.252 0.812 -0.371 H14 A4N 29 A4N H15 H15 H 0 1 N N N 17.329 119.417 366.477 -4.271 -0.728 1.278 H15 A4N 30 # 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 A4N C2 C3 DOUB Y N 1 A4N C2 C1 SING Y N 2 A4N C C1 SING N N 3 A4N C3 C4 SING Y N 4 A4N C1 C6 DOUB Y N 5 A4N C4 C5 DOUB Y N 6 A4N C6 C5 SING Y N 7 A4N C6 C7 SING N N 8 A4N CL C13 SING N N 9 A4N C7 C13 DOUB Y N 10 A4N C7 C8 SING Y N 11 A4N C13 C12 SING Y N 12 A4N C8 C9 DOUB Y N 13 A4N C12 C10 DOUB Y N 14 A4N C9 C10 SING Y N 15 A4N C10 C11 SING N N 16 A4N N C11 SING N N 17 A4N C12 H1 SING N N 18 A4N C11 H2 SING N N 19 A4N C11 H3 SING N N 20 A4N N H4 SING N N 21 A4N N H5 SING N N 22 A4N C9 H7 SING N N 23 A4N C8 H8 SING N N 24 A4N C H9 SING N N 25 A4N C H10 SING N N 26 A4N C H11 SING N N 27 A4N C5 H12 SING N N 28 A4N C4 H13 SING N N 29 A4N C3 H14 SING N N 30 A4N C2 H15 SING N N 31 # 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 A4N InChI InChI 1.03 "InChI=1S/C14H14ClN/c1-10-4-2-3-5-12(10)13-7-6-11(9-16)8-14(13)15/h2-8H,9,16H2,1H3" A4N InChIKey InChI 1.03 KEDHDUMTTSHKCU-UHFFFAOYSA-N A4N SMILES_CANONICAL CACTVS 3.385 "Cc1ccccc1c2ccc(CN)cc2Cl" A4N SMILES CACTVS 3.385 "Cc1ccccc1c2ccc(CN)cc2Cl" A4N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2ccc(cc2Cl)CN" A4N SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccccc1c2ccc(cc2Cl)CN" # 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 A4N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-chloranyl-4-(2-methylphenyl)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 A4N "Create component" 2017-08-16 EBI A4N "Initial release" 2018-02-28 RCSB #