data_B2Y # _chem_comp.id B2Y _chem_comp.name 1-biphenyl-2-ylmethanamine _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H13 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-02-27 _chem_comp.pdbx_modified_date 2011-06-04 _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 183.249 _chem_comp.one_letter_code ? _chem_comp.three_letter_code B2Y _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 3CCB _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 B2Y N1 N1 N 0 1 N N N 41.619 3.423 18.061 0.149 -2.366 -1.104 N1 B2Y 1 B2Y C4 C4 C 0 1 Y N N 44.190 1.383 17.190 2.791 -0.652 0.154 C4 B2Y 2 B2Y C5 C5 C 0 1 Y N N 44.514 0.075 16.853 3.432 0.572 0.097 C5 B2Y 3 B2Y C6 C6 C 0 1 Y N N 43.658 -0.650 16.033 2.696 1.742 0.040 C6 B2Y 4 B2Y C7 C7 C 0 1 Y N N 42.483 -0.074 15.546 1.317 1.692 0.038 C7 B2Y 5 B2Y C8 C8 C 0 1 Y N N 42.153 1.248 15.890 0.666 0.461 0.094 C8 B2Y 6 B2Y C10 C10 C 0 1 Y N N 39.645 1.374 15.720 -1.539 0.984 -0.946 C10 B2Y 7 B2Y C13 C13 C 0 1 Y N N 39.853 3.448 13.832 -2.871 -0.288 1.127 C13 B2Y 8 B2Y C2 C2 C 0 1 N N N 42.735 3.404 17.118 0.715 -2.048 0.214 C2 B2Y 9 B2Y C3 C3 C 0 1 Y N N 43.026 1.978 16.716 1.412 -0.713 0.153 C3 B2Y 10 B2Y C9 C9 C 0 1 Y N N 40.903 1.844 15.336 -0.817 0.402 0.094 C9 B2Y 11 B2Y C11 C11 C 0 1 Y N N 38.515 1.968 15.155 -2.918 0.926 -0.942 C11 B2Y 12 B2Y C12 C12 C 0 1 Y N N 38.609 2.999 14.226 -3.583 0.291 0.092 C12 B2Y 13 B2Y C14 C14 C 0 1 Y N N 40.984 2.871 14.378 -1.492 -0.236 1.133 C14 B2Y 14 B2Y HN1 HN1 H 0 1 N N N 41.972 3.427 18.996 0.862 -2.347 -1.818 HN1 B2Y 15 B2Y HN1A HN1A H 0 0 N N N 41.068 4.244 17.909 -0.324 -3.257 -1.089 HN1A B2Y 16 B2Y H4 H4 H 0 1 N N N 44.852 1.947 17.830 3.371 -1.563 0.195 H4 B2Y 17 B2Y H5 H5 H 0 1 N N N 45.423 -0.374 17.225 4.511 0.615 0.098 H5 B2Y 18 B2Y H6 H6 H 0 1 N N N 43.904 -1.668 15.770 3.201 2.695 -0.004 H6 B2Y 19 B2Y H7 H7 H 0 1 N N N 41.828 -0.645 14.905 0.743 2.606 -0.006 H7 B2Y 20 B2Y H10 H10 H 0 1 N N N 39.549 0.571 16.436 -1.022 1.484 -1.751 H10 B2Y 21 B2Y H13 H13 H 0 1 N N N 39.942 4.242 13.105 -3.395 -0.783 1.931 H13 B2Y 22 B2Y H2 H2 H 0 1 N N N 42.472 3.991 16.226 -0.085 -2.007 0.953 H2 B2Y 23 B2Y H2A H2A H 0 1 N N N 43.626 3.841 17.593 1.432 -2.819 0.497 H2A B2Y 24 B2Y H11 H11 H 0 1 N N N 37.537 1.616 15.448 -3.480 1.377 -1.747 H11 B2Y 25 B2Y H12 H12 H 0 1 N N N 37.715 3.445 13.816 -4.662 0.247 0.091 H12 B2Y 26 B2Y H14 H14 H 0 1 N N N 41.956 3.218 14.061 -0.937 -0.688 1.941 H14 B2Y 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 B2Y N1 C2 SING N N 1 B2Y C4 C5 DOUB Y N 2 B2Y C4 C3 SING Y N 3 B2Y C5 C6 SING Y N 4 B2Y C6 C7 DOUB Y N 5 B2Y C7 C8 SING Y N 6 B2Y C8 C3 DOUB Y N 7 B2Y C8 C9 SING Y N 8 B2Y C10 C9 DOUB Y N 9 B2Y C10 C11 SING Y N 10 B2Y C13 C12 SING Y N 11 B2Y C13 C14 DOUB Y N 12 B2Y C2 C3 SING N N 13 B2Y C9 C14 SING Y N 14 B2Y C11 C12 DOUB Y N 15 B2Y N1 HN1 SING N N 16 B2Y N1 HN1A SING N N 17 B2Y C4 H4 SING N N 18 B2Y C5 H5 SING N N 19 B2Y C6 H6 SING N N 20 B2Y C7 H7 SING N N 21 B2Y C10 H10 SING N N 22 B2Y C13 H13 SING N N 23 B2Y C2 H2 SING N N 24 B2Y C2 H2A SING N N 25 B2Y C11 H11 SING N N 26 B2Y C12 H12 SING N N 27 B2Y C14 H14 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 B2Y SMILES ACDLabs 10.04 "c2(c1ccccc1CN)ccccc2" B2Y SMILES_CANONICAL CACTVS 3.341 NCc1ccccc1c2ccccc2 B2Y SMILES CACTVS 3.341 NCc1ccccc1c2ccccc2 B2Y SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccccc2CN" B2Y SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)c2ccccc2CN" B2Y InChI InChI 1.03 "InChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2" B2Y InChIKey InChI 1.03 YHXKXVFQHWJYOD-UHFFFAOYSA-N # 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 B2Y "SYSTEMATIC NAME" ACDLabs 10.04 1-biphenyl-2-ylmethanamine B2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-phenylphenyl)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 B2Y "Create component" 2008-02-27 RCSB B2Y "Modify aromatic_flag" 2011-06-04 RCSB B2Y "Modify descriptor" 2011-06-04 RCSB #