data_S7V # _chem_comp.id S7V _chem_comp.name "[(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H17 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-05 _chem_comp.pdbx_modified_date 2020-10-09 _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 207.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code S7V _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 ? _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 S7V C4 C1 C 0 1 Y N N 49.110 6.589 62.938 -1.978 0.002 0.637 C4 S7V 1 S7V C5 C2 C 0 1 Y N N 47.885 5.961 63.185 -2.628 -1.053 0.024 C5 S7V 2 S7V C6 C3 C 0 1 Y N N 46.751 6.272 62.417 -3.748 -0.817 -0.752 C6 S7V 3 S7V C7 C4 C 0 1 Y N N 46.821 7.207 61.385 -4.216 0.474 -0.915 C7 S7V 4 S7V C8 C5 C 0 1 Y N N 48.039 7.820 61.119 -3.566 1.528 -0.302 C8 S7V 5 S7V C10 C6 C 0 1 N N N 50.462 3.832 63.366 0.463 -1.281 -0.340 C10 S7V 6 S7V N N1 N 0 1 N N N 51.154 5.163 63.260 0.445 -0.187 0.642 N S7V 7 S7V C C7 C 0 1 N N N 54.552 3.537 64.183 2.848 1.281 -0.162 C S7V 8 S7V O O1 O 0 1 N N N 55.224 4.747 64.369 4.046 1.453 -0.923 O S7V 9 S7V C1 C8 C 0 1 N N R 52.995 3.654 64.092 2.888 -0.071 0.553 C1 S7V 10 S7V C11 C9 C 0 1 N N N 51.321 2.771 62.654 1.699 -1.137 -1.233 C11 S7V 11 S7V C2 C10 C 0 1 N N N 52.494 5.126 63.949 1.664 -0.204 1.463 C2 S7V 12 S7V C3 C11 C 0 1 N N N 50.320 6.309 63.812 -0.757 -0.255 1.483 C3 S7V 13 S7V C9 C12 C 0 1 Y N N 49.187 7.517 61.894 -2.443 1.293 0.470 C9 S7V 14 S7V O1 O2 O 0 1 N N N 52.697 2.953 62.912 2.872 -1.125 -0.417 O1 S7V 15 S7V H1 H1 H 0 1 N N N 47.810 5.229 63.975 -2.262 -2.061 0.151 H1 S7V 16 S7V H2 H2 H 0 1 N N N 45.813 5.781 62.628 -4.256 -1.640 -1.231 H2 S7V 17 S7V H3 H3 H 0 1 N N N 45.944 7.450 60.803 -5.090 0.658 -1.522 H3 S7V 18 S7V H4 H4 H 0 1 N N N 48.112 8.535 60.313 -3.931 2.536 -0.429 H4 S7V 19 S7V H5 H5 H 0 1 N N N 49.473 3.890 62.887 0.500 -2.237 0.181 H5 S7V 20 S7V H6 H6 H 0 1 N N N 50.341 3.561 64.425 -0.436 -1.234 -0.954 H6 S7V 21 S7V H8 H8 H 0 1 N N N 54.796 2.877 65.029 2.768 2.080 0.575 H8 S7V 22 S7V H9 H9 H 0 1 N N N 54.916 3.085 63.249 1.987 1.314 -0.829 H9 S7V 23 S7V H10 H10 H 0 1 N N N 56.159 4.587 64.413 4.089 2.291 -1.404 H10 S7V 24 S7V H11 H11 H 0 1 N N N 52.535 3.189 64.977 3.796 -0.139 1.151 H11 S7V 25 S7V H12 H12 H 0 1 N N N 51.149 2.842 61.570 1.746 -1.978 -1.926 H12 S7V 26 S7V H13 H13 H 0 1 N N N 51.021 1.774 63.008 1.636 -0.205 -1.795 H13 S7V 27 S7V H14 H14 H 0 1 N N N 53.222 5.700 63.357 1.641 0.629 2.166 H14 S7V 28 S7V H15 H15 H 0 1 N N N 52.399 5.575 64.949 1.720 -1.143 2.013 H15 S7V 29 S7V H16 H16 H 0 1 N N N 50.943 7.214 63.860 -0.694 0.498 2.269 H16 S7V 30 S7V H17 H17 H 0 1 N N N 49.977 6.046 64.824 -0.830 -1.245 1.934 H17 S7V 31 S7V H18 H18 H 0 1 N N N 50.126 8.005 61.677 -1.935 2.116 0.949 H18 S7V 32 # # 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 S7V C8 C7 DOUB Y N 1 S7V C8 C9 SING Y N 2 S7V C7 C6 SING Y N 3 S7V C9 C4 DOUB Y N 4 S7V C6 C5 DOUB Y N 5 S7V C11 O1 SING N N 6 S7V C11 C10 SING N N 7 S7V O1 C1 SING N N 8 S7V C4 C5 SING Y N 9 S7V C4 C3 SING N N 10 S7V N C10 SING N N 11 S7V N C3 SING N N 12 S7V N C2 SING N N 13 S7V C2 C1 SING N N 14 S7V C1 C SING N N 15 S7V C O SING N N 16 S7V C5 H1 SING N N 17 S7V C6 H2 SING N N 18 S7V C7 H3 SING N N 19 S7V C8 H4 SING N N 20 S7V C10 H5 SING N N 21 S7V C10 H6 SING N N 22 S7V C H8 SING N N 23 S7V C H9 SING N N 24 S7V O H10 SING N N 25 S7V C1 H11 SING N N 26 S7V C11 H12 SING N N 27 S7V C11 H13 SING N N 28 S7V C2 H14 SING N N 29 S7V C2 H15 SING N N 30 S7V C3 H16 SING N N 31 S7V C3 H17 SING N N 32 S7V C9 H18 SING N N 33 # # 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 S7V SMILES ACDLabs 12.01 "c1(ccccc1)CN2CCOC(CO)C2" S7V InChI InChI 1.03 "InChI=1S/C12H17NO2/c14-10-12-9-13(6-7-15-12)8-11-4-2-1-3-5-11/h1-5,12,14H,6-10H2/t12-/m1/s1" S7V InChIKey InChI 1.03 WQNIKIMRIXHNFF-GFCCVEGCSA-N S7V SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1CN(CCO1)Cc2ccccc2" S7V SMILES CACTVS 3.385 "OC[CH]1CN(CCO1)Cc2ccccc2" S7V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCO[C@H](C2)CO" S7V SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CN2CCOC(C2)CO" # # 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 S7V "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R)-4-benzylmorpholin-2-yl]methanol" S7V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-4-(phenylmethyl)morpholin-2-yl]methanol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site S7V "Create component" 2020-03-05 RCSB S7V "Initial release" 2020-04-15 RCSB S7V "Other modification" 2020-10-09 RCSB ##