data_4DD # _chem_comp.id 4DD _chem_comp.name "(2R)-4-phenylbutan-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-04 _chem_comp.pdbx_modified_date 2016-04-01 _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 149.233 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4DD _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 4YJG _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 4DD C1 C1 C 0 1 N N R 22.891 16.406 10.699 2.892 -0.278 0.142 C1 4DD 1 4DD C2 C2 C 0 1 N N N 24.204 15.739 11.147 1.433 -0.310 -0.318 C2 4DD 2 4DD C3 C3 C 0 1 N N N 23.973 14.254 11.386 0.521 0.077 0.849 C3 4DD 3 4DD N N1 N 0 1 N N N 21.894 15.424 10.272 3.266 1.100 0.486 N 4DD 4 4DD C C4 C 0 1 N N N 23.107 17.408 9.574 3.793 -0.785 -0.985 C 4DD 5 4DD C4 C5 C 0 1 Y N N 25.210 13.453 11.750 -0.915 0.045 0.396 C4 4DD 6 4DD C5 C6 C 0 1 Y N N 26.457 14.023 11.941 -1.497 1.179 -0.140 C5 4DD 7 4DD C6 C7 C 0 1 Y N N 27.534 13.225 12.291 -2.815 1.149 -0.555 C6 4DD 8 4DD C7 C8 C 0 1 Y N N 27.374 11.850 12.443 -3.552 -0.014 -0.435 C7 4DD 9 4DD C8 C9 C 0 1 Y N N 26.131 11.282 12.277 -2.970 -1.148 0.100 C8 4DD 10 4DD C9 C10 C 0 1 Y N N 25.053 12.082 11.931 -1.650 -1.120 0.511 C9 4DD 11 4DD H1 H1 H 0 1 N N N 22.489 16.956 11.563 3.011 -0.916 1.018 H1 4DD 12 4DD H2 H2 H 0 1 N N N 24.965 15.869 10.364 1.294 0.395 -1.137 H2 4DD 13 4DD H3 H3 H 0 1 N N N 24.553 16.209 12.078 1.181 -1.315 -0.657 H3 4DD 14 4DD H4 H4 H 0 1 N N N 23.248 14.151 12.207 0.660 -0.628 1.668 H4 4DD 15 4DD H5 H5 H 0 1 N N N 23.549 13.824 10.467 0.773 1.082 1.188 H5 4DD 16 4DD H6 H6 H 0 1 N N N 21.744 14.760 11.005 3.164 1.712 -0.309 H6 4DD 17 4DD H7 H7 H 0 1 N N N 21.034 15.891 10.064 2.728 1.436 1.272 H7 4DD 18 4DD H9 H9 H 0 1 N N N 23.855 18.152 9.884 3.674 -0.146 -1.861 H9 4DD 19 4DD H10 H10 H 0 1 N N N 23.464 16.881 8.677 4.833 -0.761 -0.658 H10 4DD 20 4DD H11 H11 H 0 1 N N N 22.158 17.915 9.348 3.516 -1.807 -1.241 H11 4DD 21 4DD H12 H12 H 0 1 N N N 26.590 15.088 11.817 -0.921 2.088 -0.234 H12 4DD 22 4DD H13 H13 H 0 1 N N N 28.505 13.672 12.447 -3.269 2.035 -0.973 H13 4DD 23 4DD H14 H14 H 0 1 N N N 28.223 11.231 12.691 -4.581 -0.037 -0.760 H14 4DD 24 4DD H15 H15 H 0 1 N N N 25.996 10.219 12.416 -3.546 -2.057 0.194 H15 4DD 25 4DD H16 H16 H 0 1 N N N 24.078 11.635 11.800 -1.195 -2.007 0.925 H16 4DD 26 # 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 4DD C C1 SING N N 1 4DD N C1 SING N N 2 4DD C1 C2 SING N N 3 4DD C2 C3 SING N N 4 4DD C3 C4 SING N N 5 4DD C4 C9 DOUB Y N 6 4DD C4 C5 SING Y N 7 4DD C9 C8 SING Y N 8 4DD C5 C6 DOUB Y N 9 4DD C8 C7 DOUB Y N 10 4DD C6 C7 SING Y N 11 4DD C1 H1 SING N N 12 4DD C2 H2 SING N N 13 4DD C2 H3 SING N N 14 4DD C3 H4 SING N N 15 4DD C3 H5 SING N N 16 4DD N H6 SING N N 17 4DD N H7 SING N N 18 4DD C H9 SING N N 19 4DD C H10 SING N N 20 4DD C H11 SING N N 21 4DD C5 H12 SING N N 22 4DD C6 H13 SING N N 23 4DD C7 H14 SING N N 24 4DD C8 H15 SING N N 25 4DD C9 H16 SING N N 26 # 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 4DD SMILES ACDLabs 12.01 "C(CCc1ccccc1)(N)C" 4DD InChI InChI 1.03 "InChI=1S/C10H15N/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8,11H2,1H3/t9-/m1/s1" 4DD InChIKey InChI 1.03 WECUIGDEWBNQJJ-SECBINFHSA-N 4DD SMILES_CANONICAL CACTVS 3.385 "C[C@@H](N)CCc1ccccc1" 4DD SMILES CACTVS 3.385 "C[CH](N)CCc1ccccc1" 4DD SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](CCc1ccccc1)N" 4DD SMILES "OpenEye OEToolkits" 1.9.2 "CC(CCc1ccccc1)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 4DD "SYSTEMATIC NAME" ACDLabs 12.01 "(2R)-4-phenylbutan-2-amine" 4DD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R)-4-phenylbutan-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4DD "Create component" 2015-03-04 RCSB 4DD "Initial release" 2016-04-06 RCSB #