data_RBJ # _chem_comp.id RBJ _chem_comp.name "4-[(methylamino)methyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-02-10 _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 137.179 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RBJ _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 5RC6 _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 RBJ C4 C1 C 0 1 Y N N 24.900 -0.753 59.888 -1.586 1.202 0.018 C4 RBJ 1 RBJ C5 C2 C 0 1 Y N N 25.797 0.297 60.033 -2.264 -0.002 0.132 C5 RBJ 2 RBJ C6 C3 C 0 1 Y N N 25.426 1.423 60.741 -1.579 -1.199 -0.016 C6 RBJ 3 RBJ C7 C4 C 0 1 Y N N 24.149 1.514 61.262 -0.222 -1.189 -0.276 C7 RBJ 4 RBJ O O1 O 0 1 N N N 27.028 0.242 59.444 -3.599 -0.010 0.389 O RBJ 5 RBJ C3 C5 C 0 1 Y N N 23.621 -0.645 60.401 -0.229 1.207 -0.243 C3 RBJ 6 RBJ C2 C6 C 0 1 Y N N 23.235 0.481 61.105 0.452 0.013 -0.390 C2 RBJ 7 RBJ C1 C7 C 0 1 N N N 21.886 0.544 61.775 1.932 0.021 -0.674 C1 RBJ 8 RBJ N N1 N 0 1 N N N 20.922 1.327 60.886 2.674 0.005 0.593 N RBJ 9 RBJ C C8 C 0 1 N N N 20.553 0.577 59.659 4.124 0.012 0.355 C RBJ 10 RBJ H1 H1 H 0 1 N N N 25.202 -1.654 59.374 -2.118 2.135 0.128 H1 RBJ 11 RBJ H2 H2 H 0 1 N N N 26.130 2.229 60.887 -2.105 -2.138 0.073 H2 RBJ 12 RBJ H3 H3 H 0 1 N N N 23.857 2.404 61.800 0.312 -2.121 -0.391 H3 RBJ 13 RBJ H4 H4 H 0 1 N N N 27.510 1.036 59.643 -4.152 0.000 -0.404 H4 RBJ 14 RBJ H5 H5 H 0 1 N N N 22.915 -1.449 60.250 0.300 2.144 -0.332 H5 RBJ 15 RBJ H6 H6 H 0 1 N N N 21.981 1.048 62.748 2.194 -0.861 -1.260 H6 RBJ 16 RBJ H7 H7 H 0 1 N N N 21.502 -0.476 61.926 2.190 0.919 -1.235 H7 RBJ 17 RBJ H8 H8 H 0 1 N N N 21.357 2.187 60.619 2.405 -0.785 1.160 H8 RBJ 18 RBJ H10 H10 H 0 1 N N N 19.860 1.180 59.054 4.401 -0.869 -0.224 H10 RBJ 19 RBJ H11 H11 H 0 1 N N N 21.459 0.363 59.074 4.396 0.911 -0.199 H11 RBJ 20 RBJ H12 H12 H 0 1 N N N 20.066 -0.369 59.940 4.649 0.000 1.309 H12 RBJ 21 # # 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 RBJ O C5 SING N N 1 RBJ C N SING N N 2 RBJ C4 C5 DOUB Y N 3 RBJ C4 C3 SING Y N 4 RBJ C5 C6 SING Y N 5 RBJ C3 C2 DOUB Y N 6 RBJ C6 C7 DOUB Y N 7 RBJ N C1 SING N N 8 RBJ C2 C7 SING Y N 9 RBJ C2 C1 SING N N 10 RBJ C4 H1 SING N N 11 RBJ C6 H2 SING N N 12 RBJ C7 H3 SING N N 13 RBJ O H4 SING N N 14 RBJ C3 H5 SING N N 15 RBJ C1 H6 SING N N 16 RBJ C1 H7 SING N N 17 RBJ N H8 SING N N 18 RBJ C H10 SING N N 19 RBJ C H11 SING N N 20 RBJ C H12 SING N N 21 # # 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 RBJ SMILES ACDLabs 12.01 "c1c(ccc(c1)CNC)O" RBJ InChI InChI 1.03 "InChI=1S/C8H11NO/c1-9-6-7-2-4-8(10)5-3-7/h2-5,9-10H,6H2,1H3" RBJ InChIKey InChI 1.03 AMKMYXVFAOJGGQ-UHFFFAOYSA-N RBJ SMILES_CANONICAL CACTVS 3.385 "CNCc1ccc(O)cc1" RBJ SMILES CACTVS 3.385 "CNCc1ccc(O)cc1" RBJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CNCc1ccc(cc1)O" RBJ SMILES "OpenEye OEToolkits" 2.0.6 "CNCc1ccc(cc1)O" # # 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 RBJ "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(methylamino)methyl]phenol" RBJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-(methylaminomethyl)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 RBJ "Create component" 2020-02-10 RCSB RBJ "Modify model coordinates code" 2020-03-19 RCSB RBJ "Initial release" 2020-06-03 RCSB ##