data_54E # _chem_comp.id 54E _chem_comp.name "1-(2-chlorobiphenyl-4-yl)methanamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H12 Cl N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-07-23 _chem_comp.pdbx_modified_date 2016-07-22 _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 217.694 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 54E _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 5CSH _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 54E CL CL1 CL 0 0 N N N 6.150 143.906 354.241 0.288 2.253 0.339 CL 54E 1 54E C3 C1 C 0 1 Y N N 5.213 142.725 353.396 -0.610 0.805 0.007 C3 54E 2 54E C2 C2 C 0 1 Y N N 5.559 141.397 353.536 -1.988 0.850 -0.081 C2 54E 3 54E C4 C3 C 0 1 Y N N 4.108 143.123 352.638 0.058 -0.405 -0.176 C4 54E 4 54E C5 C4 C 0 1 Y N N 3.337 142.120 352.047 -0.669 -1.562 -0.447 C5 54E 5 54E C6 C5 C 0 1 Y N N 3.681 140.784 352.196 -2.045 -1.505 -0.533 C6 54E 6 54E C1 C6 C 0 1 Y N N 4.800 140.404 352.929 -2.704 -0.303 -0.345 C1 54E 7 54E C C7 C 0 1 N N N 5.244 138.961 353.022 -4.207 -0.248 -0.440 C 54E 8 54E N N1 N 0 1 N N N 5.540 138.504 354.365 -4.790 -0.495 0.886 N 54E 9 54E C7 C8 C 0 1 Y N N 3.750 144.558 352.436 1.538 -0.460 -0.082 C7 54E 10 54E C12 C9 C 0 1 Y N N 4.741 145.530 352.273 2.318 0.450 -0.793 C12 54E 11 54E C11 C10 C 0 1 Y N N 4.421 146.880 352.259 3.694 0.398 -0.698 C11 54E 12 54E C10 C11 C 0 1 Y N N 3.100 147.281 352.359 4.299 -0.556 0.100 C10 54E 13 54E C9 C12 C 0 1 Y N N 2.101 146.327 352.443 3.530 -1.462 0.807 C9 54E 14 54E C8 C13 C 0 1 Y N N 2.421 144.980 352.495 2.153 -1.418 0.721 C8 54E 15 54E H1 H1 H 0 1 N N N 6.426 141.127 354.121 -2.507 1.787 0.056 H1 54E 16 54E H2 H2 H 0 1 N N N 2.465 142.387 351.469 -0.156 -2.501 -0.594 H2 54E 17 54E H3 H3 H 0 1 N N N 3.068 140.025 351.734 -2.609 -2.402 -0.743 H3 54E 18 54E H4 H4 H 0 1 N N N 4.442 138.329 352.614 -4.513 0.736 -0.794 H4 54E 19 54E H5 H5 H 0 1 N N N 6.151 138.842 352.412 -4.555 -1.010 -1.137 H5 54E 20 54E H6 H6 H 0 1 N N N 5.824 137.546 354.336 -5.798 -0.463 0.849 H6 54E 21 54E H7 H7 H 0 1 N N N 6.277 139.059 354.751 -4.470 -1.374 1.264 H7 54E 22 54E H9 H9 H 0 1 N N N 5.771 145.226 352.156 1.847 1.195 -1.417 H9 54E 23 54E H10 H10 H 0 1 N N N 5.204 147.619 352.170 4.299 1.103 -1.249 H10 54E 24 54E H11 H11 H 0 1 N N N 2.850 148.332 352.371 5.376 -0.593 0.171 H11 54E 25 54E H12 H12 H 0 1 N N N 1.066 146.634 352.468 4.008 -2.205 1.429 H12 54E 26 54E H13 H13 H 0 1 N N N 1.632 144.247 352.582 1.554 -2.123 1.278 H13 54E 27 # 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 54E C5 C6 DOUB Y N 1 54E C5 C4 SING Y N 2 54E C6 C1 SING Y N 3 54E C11 C12 DOUB Y N 4 54E C11 C10 SING Y N 5 54E C12 C7 SING Y N 6 54E C10 C9 DOUB Y N 7 54E C7 C8 DOUB Y N 8 54E C7 C4 SING N N 9 54E C9 C8 SING Y N 10 54E C4 C3 DOUB Y N 11 54E C1 C SING N N 12 54E C1 C2 DOUB Y N 13 54E C N SING N N 14 54E C3 C2 SING Y N 15 54E C3 CL SING N N 16 54E C2 H1 SING N N 17 54E C5 H2 SING N N 18 54E C6 H3 SING N N 19 54E C H4 SING N N 20 54E C H5 SING N N 21 54E N H6 SING N N 22 54E N H7 SING N N 23 54E C12 H9 SING N N 24 54E C11 H10 SING N N 25 54E C10 H11 SING N N 26 54E C9 H12 SING N N 27 54E C8 H13 SING N N 28 # 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 54E SMILES ACDLabs 12.01 "Clc1cc(ccc1c2ccccc2)CN" 54E InChI InChI 1.03 "InChI=1S/C13H12ClN/c14-13-8-10(9-15)6-7-12(13)11-4-2-1-3-5-11/h1-8H,9,15H2" 54E InChIKey InChI 1.03 CUCWYGFPAKDUOM-UHFFFAOYSA-N 54E SMILES_CANONICAL CACTVS 3.385 "NCc1ccc(c(Cl)c1)c2ccccc2" 54E SMILES CACTVS 3.385 "NCc1ccc(c(Cl)c1)c2ccccc2" 54E SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2ccc(cc2Cl)CN" 54E SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(cc1)c2ccc(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 54E "SYSTEMATIC NAME" ACDLabs 12.01 "1-(2-chlorobiphenyl-4-yl)methanamine" 54E "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3-chloranyl-4-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 54E "Create component" 2015-07-23 EBI 54E "Initial release" 2016-07-27 RCSB #