data_T9G # _chem_comp.id T9G _chem_comp.name "2-[(1R)-1-aminopropyl]phenol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H13 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-18 _chem_comp.pdbx_modified_date 2020-05-29 _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 151.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code T9G _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 5RBP _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 T9G C4 C1 C 0 1 Y N N 20.755 -2.327 60.130 -0.797 1.403 -0.113 C4 T9G 1 T9G C5 C2 C 0 1 Y N N 21.109 -1.951 61.418 -2.156 1.450 -0.362 C5 T9G 2 T9G C6 C3 C 0 1 Y N N 21.218 -0.624 61.744 -2.907 0.289 -0.331 C6 T9G 3 T9G C7 C4 C 0 1 Y N N 21.000 0.348 60.779 -2.302 -0.920 -0.051 C7 T9G 4 T9G C8 C5 C 0 1 Y N N 20.645 -0.027 59.481 -0.938 -0.970 0.199 C8 T9G 5 T9G O O1 O 0 1 N N N 20.424 0.911 58.528 -0.339 -2.159 0.474 O T9G 6 T9G C3 C6 C 0 1 Y N N 20.499 -1.376 59.146 -0.185 0.195 0.162 C3 T9G 7 T9G C2 C7 C 0 1 N N R 20.011 -1.803 57.768 1.297 0.144 0.433 C2 T9G 8 T9G N N1 N 0 1 N N N 18.836 -2.735 57.869 1.750 1.453 0.922 N T9G 9 T9G C1 C8 C 0 1 N N N 21.122 -2.485 56.961 2.039 -0.203 -0.859 C1 T9G 10 T9G C C9 C 0 1 N N N 22.174 -1.533 56.477 3.530 -0.377 -0.559 C T9G 11 T9G H1 H1 H 0 1 N N N 20.677 -3.376 59.887 -0.212 2.310 -0.138 H1 T9G 12 T9G H2 H2 H 0 1 N N N 21.299 -2.706 62.166 -2.631 2.394 -0.581 H2 T9G 13 T9G H3 H3 H 0 1 N N N 21.474 -0.335 62.753 -3.969 0.329 -0.526 H3 T9G 14 T9G H4 H4 H 0 1 N N N 21.105 1.393 61.031 -2.889 -1.826 -0.026 H4 T9G 15 T9G H5 H5 H 0 1 N N N 20.560 1.776 58.897 -0.013 -2.625 -0.308 H5 T9G 16 T9G H6 H6 H 0 1 N N N 19.695 -0.902 57.221 1.503 -0.617 1.185 H6 T9G 17 T9G H7 H7 H 0 1 N N N 18.107 -2.297 58.394 1.570 2.175 0.242 H7 T9G 18 T9G H8 H8 H 0 1 N N N 18.502 -2.951 56.951 1.321 1.676 1.808 H8 T9G 19 T9G H10 H10 H 0 1 N N N 20.668 -2.977 56.088 1.641 -1.130 -1.270 H10 T9G 20 T9G H11 H11 H 0 1 N N N 21.603 -3.241 57.599 1.906 0.602 -1.582 H11 T9G 21 T9G H12 H12 H 0 1 N N N 22.936 -2.086 55.908 3.928 0.551 -0.149 H12 T9G 22 T9G H13 H13 H 0 1 N N N 21.711 -0.775 55.828 3.663 -1.181 0.163 H13 T9G 23 T9G H14 H14 H 0 1 N N N 22.646 -1.039 57.339 4.059 -0.623 -1.480 H14 T9G 24 # # 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 T9G C C1 SING N N 1 T9G C1 C2 SING N N 2 T9G C2 N SING N N 3 T9G C2 C3 SING N N 4 T9G O C8 SING N N 5 T9G C3 C8 DOUB Y N 6 T9G C3 C4 SING Y N 7 T9G C8 C7 SING Y N 8 T9G C4 C5 DOUB Y N 9 T9G C7 C6 DOUB Y N 10 T9G C5 C6 SING Y N 11 T9G C4 H1 SING N N 12 T9G C5 H2 SING N N 13 T9G C6 H3 SING N N 14 T9G C7 H4 SING N N 15 T9G O H5 SING N N 16 T9G C2 H6 SING N N 17 T9G N H7 SING N N 18 T9G N H8 SING N N 19 T9G C1 H10 SING N N 20 T9G C1 H11 SING N N 21 T9G C H12 SING N N 22 T9G C H13 SING N N 23 T9G C H14 SING N N 24 # # 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 T9G SMILES ACDLabs 12.01 "c1cccc(O)c1C(N)CC" T9G InChI InChI 1.03 "InChI=1S/C9H13NO/c1-2-8(10)7-5-3-4-6-9(7)11/h3-6,8,11H,2,10H2,1H3/t8-/m1/s1" T9G InChIKey InChI 1.03 SJYRIEHMQRIBEN-MRVPVSSYSA-N T9G SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](N)c1ccccc1O" T9G SMILES CACTVS 3.385 "CC[CH](N)c1ccccc1O" T9G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC[C@H](c1ccccc1O)N" T9G SMILES "OpenEye OEToolkits" 2.0.7 "CCC(c1ccccc1O)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 T9G "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(1R)-1-aminopropyl]phenol" T9G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[(1~{R})-1-azanylpropyl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site T9G "Create component" 2020-03-18 RCSB T9G "Initial release" 2020-06-03 RCSB ##