data_1WF # _chem_comp.id 1WF _chem_comp.name "4-[(2S)-2-(methylamino)propyl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-Hydroxymethamphetamine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-05 _chem_comp.pdbx_modified_date 2021-03-01 _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 165.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1WF _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 4LAS _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 1WF C C C 0 1 N N N -1.698 -4.806 15.372 3.659 0.910 0.061 C 1WF 1 1WF OH OH O 0 1 N N N -6.471 -8.265 17.721 -3.994 -0.588 0.318 OH 1WF 2 1WF CZ CZ C 0 1 Y N N -5.725 -7.199 17.557 -2.724 -0.164 0.089 CZ 1WF 3 1WF CE1 CE1 C 0 1 Y N N -4.425 -7.210 17.989 -1.969 -0.743 -0.921 CE1 1WF 4 1WF CD1 CD1 C 0 1 Y N N -3.646 -6.125 17.820 -0.678 -0.310 -1.151 CD1 1WF 5 1WF CE2 CE2 C 0 1 Y N N -6.221 -6.076 16.948 -2.181 0.853 0.861 CE2 1WF 6 1WF CD2 CD2 C 0 1 Y N N -5.418 -4.977 16.769 -0.889 1.283 0.627 CD2 1WF 7 1WF CG CG C 0 1 Y N N -4.134 -5.009 17.222 -0.137 0.700 -0.377 CG 1WF 8 1WF CB CB C 0 1 N N N -3.258 -3.828 17.058 1.272 1.170 -0.630 CB 1WF 9 1WF CA CA C 0 1 N N S -2.754 -3.777 15.625 2.244 0.352 0.223 CA 1WF 10 1WF N N N 0 1 N N N -2.271 -2.482 15.281 2.217 -1.051 -0.214 N 1WF 11 1WF C10 C10 C 0 1 N N N -3.114 -1.362 15.519 2.628 -1.949 0.873 C10 1WF 12 1WF H1 H1 H 0 1 N N N -2.083 -5.801 15.641 4.351 0.327 0.668 H1 1WF 13 1WF H2 H2 H 0 1 N N N -1.423 -4.795 14.307 3.955 0.850 -0.987 H2 1WF 14 1WF H3 H3 H 0 1 N N N -0.811 -4.579 15.982 3.678 1.950 0.385 H3 1WF 15 1WF H4 H4 H 0 1 N N N -5.966 -8.941 18.158 -4.059 -1.312 0.956 H4 1WF 16 1WF H5 H5 H 0 1 N N N -4.024 -8.092 18.467 -2.391 -1.531 -1.526 H5 1WF 17 1WF H6 H6 H 0 1 N N N -2.622 -6.143 18.164 -0.090 -0.760 -1.937 H6 1WF 18 1WF H7 H7 H 0 1 N N N -7.246 -6.056 16.608 -2.768 1.309 1.645 H7 1WF 19 1WF H8 H8 H 0 1 N N N -5.800 -4.096 16.274 -0.467 2.074 1.228 H8 1WF 20 1WF H9 H9 H 0 1 N N N -2.403 -3.905 17.746 1.515 1.039 -1.684 H9 1WF 21 1WF H10 H10 H 0 1 N N N -3.827 -2.914 17.281 1.356 2.224 -0.366 H10 1WF 22 1WF H11 H11 H 0 1 N N N -3.607 -4.013 14.972 1.947 0.411 1.270 H11 1WF 23 1WF H12 H12 H 0 1 N N N -2.064 -2.494 14.303 2.793 -1.185 -1.032 H12 1WF 24 1WF H14 H14 H 0 1 N N N -2.601 -0.442 15.202 2.599 -2.980 0.522 H14 1WF 25 1WF H15 H15 H 0 1 N N N -4.046 -1.477 14.947 3.642 -1.700 1.187 H15 1WF 26 1WF H16 H16 H 0 1 N N N -3.348 -1.301 16.592 1.948 -1.833 1.717 H16 1WF 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 1WF N C10 SING N N 1 1WF N CA SING N N 2 1WF C CA SING N N 3 1WF CA CB SING N N 4 1WF CD2 CE2 DOUB Y N 5 1WF CD2 CG SING Y N 6 1WF CE2 CZ SING Y N 7 1WF CB CG SING N N 8 1WF CG CD1 DOUB Y N 9 1WF CZ OH SING N N 10 1WF CZ CE1 DOUB Y N 11 1WF CD1 CE1 SING Y N 12 1WF C H1 SING N N 13 1WF C H2 SING N N 14 1WF C H3 SING N N 15 1WF OH H4 SING N N 16 1WF CE1 H5 SING N N 17 1WF CD1 H6 SING N N 18 1WF CE2 H7 SING N N 19 1WF CD2 H8 SING N N 20 1WF CB H9 SING N N 21 1WF CB H10 SING N N 22 1WF CA H11 SING N N 23 1WF N H12 SING N N 24 1WF C10 H14 SING N N 25 1WF C10 H15 SING N N 26 1WF C10 H16 SING N N 27 # # 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 1WF SMILES ACDLabs 12.01 "Oc1ccc(cc1)CC(NC)C" 1WF InChI InChI 1.03 "InChI=1S/C10H15NO/c1-8(11-2)7-9-3-5-10(12)6-4-9/h3-6,8,11-12H,7H2,1-2H3/t8-/m0/s1" 1WF InChIKey InChI 1.03 SBUQZKJEOOQSBV-QMMMGPOBSA-N 1WF SMILES_CANONICAL CACTVS 3.385 "CN[C@@H](C)Cc1ccc(O)cc1" 1WF SMILES CACTVS 3.385 "CN[CH](C)Cc1ccc(O)cc1" 1WF SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](Cc1ccc(cc1)O)NC" 1WF SMILES "OpenEye OEToolkits" 1.7.6 "CC(Cc1ccc(cc1)O)NC" # # 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 1WF "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(2S)-2-(methylamino)propyl]phenol" 1WF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(2S)-2-(methylamino)propyl]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 1WF "Create component" 2013-07-05 RCSB 1WF "Initial release" 2013-12-11 RCSB 1WF "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 1WF _pdbx_chem_comp_synonyms.name 4-Hydroxymethamphetamine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##