data_A4B # _chem_comp.id A4B _chem_comp.name "[3-chloranyl-4-(2-methoxyphenyl)phenyl]methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 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 2017-08-14 _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 247.720 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4B _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 5OQU _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 A4B C4 C1 C 0 1 Y N N 4.409 143.839 350.882 3.009 2.142 0.813 C4 A4B 1 A4B C11 C2 C 0 1 N N N 5.112 136.134 352.825 -4.449 -0.149 -0.608 C11 A4B 2 A4B C3 C3 C 0 1 Y N N 4.971 144.137 349.663 3.919 1.223 0.324 C3 A4B 3 A4B C2 C4 C 0 1 Y N N 5.559 143.141 348.905 3.480 0.079 -0.316 C2 A4B 4 A4B C1 C5 C 0 1 Y N N 5.578 141.840 349.383 2.123 -0.151 -0.472 C1 A4B 5 A4B C13 C6 C 0 1 Y N N 4.184 139.116 350.683 -0.862 -0.542 0.500 C13 A4B 6 A4B CL CL1 CL 0 0 N N N 3.077 139.442 349.389 0.081 -1.607 1.494 CL A4B 7 A4B C12 C7 C 0 1 Y N N 4.211 137.840 351.209 -2.218 -0.758 0.345 C12 A4B 8 A4B C10 C8 C 0 1 Y N N 5.079 137.526 352.246 -2.971 0.093 -0.442 C10 A4B 9 A4B N N1 N 0 1 N N N 6.038 135.214 352.173 -5.184 0.569 0.442 N A4B 10 A4B C9 C9 C 0 1 Y N N 5.910 138.521 352.733 -2.373 1.165 -1.080 C9 A4B 11 A4B C8 C10 C 0 1 Y N N 5.883 139.799 352.205 -1.020 1.392 -0.933 C8 A4B 12 A4B C7 C11 C 0 1 Y N N 5.016 140.124 351.165 -0.255 0.538 -0.141 C7 A4B 13 A4B C6 C12 C 0 1 Y N N 5.012 141.515 350.619 1.200 0.776 0.021 C6 A4B 14 A4B O O1 O 0 1 N N N 6.139 140.800 348.696 1.691 -1.274 -1.102 O A4B 15 A4B C C13 C 0 1 N N N 6.670 141.077 347.403 2.691 -2.176 -1.580 C A4B 16 A4B C5 C14 C 0 1 Y N N 4.427 142.541 351.360 1.653 1.925 0.665 C5 A4B 17 A4B H1 H1 H 0 1 N N N 3.952 144.622 351.469 3.359 3.031 1.317 H1 A4B 18 A4B H2 H2 H 0 1 N N N 4.100 135.709 352.749 -4.769 0.210 -1.586 H2 A4B 19 A4B H3 H3 H 0 1 N N N 5.399 136.212 353.884 -4.654 -1.217 -0.529 H3 A4B 20 A4B H4 H4 H 0 1 N N N 4.953 145.153 349.296 4.978 1.399 0.444 H4 A4B 21 A4B H5 H5 H 0 1 N N N 6.000 143.375 347.947 4.196 -0.635 -0.696 H5 A4B 22 A4B H6 H6 H 0 1 N N N 3.553 137.081 350.811 -2.690 -1.594 0.840 H6 A4B 23 A4B H7 H7 H 0 1 N N N 5.992 134.321 352.621 -4.961 1.553 0.431 H7 A4B 24 A4B H8 H8 H 0 1 N N N 5.788 135.117 351.210 -6.178 0.423 0.353 H8 A4B 25 A4B H10 H10 H 0 1 N N N 6.592 138.295 353.540 -2.967 1.826 -1.694 H10 A4B 26 A4B H11 H11 H 0 1 N N N 6.543 140.555 352.605 -0.554 2.229 -1.431 H11 A4B 27 A4B H12 H12 H 0 1 N N N 7.086 140.155 346.971 3.328 -1.663 -2.300 H12 A4B 28 A4B H13 H13 H 0 1 N N N 5.869 141.458 346.752 3.296 -2.525 -0.743 H13 A4B 29 A4B H14 H14 H 0 1 N N N 7.465 141.833 347.487 2.211 -3.029 -2.062 H14 A4B 30 A4B H15 H15 H 0 1 N N N 3.982 142.320 352.319 0.945 2.642 1.052 H15 A4B 31 # 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 A4B C O SING N N 1 A4B O C1 SING N N 2 A4B C2 C1 DOUB Y N 3 A4B C2 C3 SING Y N 4 A4B C1 C6 SING Y N 5 A4B CL C13 SING N N 6 A4B C3 C4 DOUB Y N 7 A4B C6 C7 SING N N 8 A4B C6 C5 DOUB Y N 9 A4B C13 C7 DOUB Y N 10 A4B C13 C12 SING Y N 11 A4B C4 C5 SING Y N 12 A4B C7 C8 SING Y N 13 A4B C12 C10 DOUB Y N 14 A4B N C11 SING N N 15 A4B C8 C9 DOUB Y N 16 A4B C10 C9 SING Y N 17 A4B C10 C11 SING N N 18 A4B C4 H1 SING N N 19 A4B C11 H2 SING N N 20 A4B C11 H3 SING N N 21 A4B C3 H4 SING N N 22 A4B C2 H5 SING N N 23 A4B C12 H6 SING N N 24 A4B N H7 SING N N 25 A4B N H8 SING N N 26 A4B C9 H10 SING N N 27 A4B C8 H11 SING N N 28 A4B C H12 SING N N 29 A4B C H13 SING N N 30 A4B C H14 SING N N 31 A4B C5 H15 SING N N 32 # 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 A4B InChI InChI 1.03 "InChI=1S/C14H14ClNO/c1-17-14-5-3-2-4-12(14)11-7-6-10(9-16)8-13(11)15/h2-8H,9,16H2,1H3" A4B InChIKey InChI 1.03 LRYGKGSWWOPVKM-UHFFFAOYSA-N A4B SMILES_CANONICAL CACTVS 3.385 "COc1ccccc1c2ccc(CN)cc2Cl" A4B SMILES CACTVS 3.385 "COc1ccccc1c2ccc(CN)cc2Cl" A4B SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccccc1c2ccc(cc2Cl)CN" A4B SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccccc1c2ccc(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 A4B "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[3-chloranyl-4-(2-methoxyphenyl)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 A4B "Create component" 2017-08-14 EBI A4B "Initial release" 2018-02-28 RCSB #