data_M5E # _chem_comp.id M5E _chem_comp.name "(~{S})-phenyl-[(2~{S})-pyrrolidin-2-yl]methanol" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H15 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-03 _chem_comp.pdbx_modified_date 2020-02-28 _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 177.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M5E _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 6T02 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 M5E C10 C1 C 0 1 Y N N -3.064 1.093 7.103 -2.676 -1.253 -0.605 C10 M5E 1 M5E C13 C2 C 0 1 Y N N -3.385 -0.571 4.878 -1.997 1.029 0.801 C13 M5E 2 M5E C02 C3 C 0 1 N N S -0.797 -0.773 4.635 0.262 1.095 -0.276 C02 M5E 3 M5E C03 C4 C 0 1 N N S -0.854 -2.218 4.650 1.302 0.324 0.539 C03 M5E 4 M5E C04 C5 C 0 1 N N N -0.777 -2.900 6.047 2.701 0.950 0.357 C04 M5E 5 M5E C05 C6 C 0 1 N N N -0.340 -4.120 5.777 3.675 -0.246 0.327 C05 M5E 6 M5E C06 C7 C 0 1 N N N 0.678 -3.968 4.525 2.782 -1.495 0.494 C06 M5E 7 M5E C08 C8 C 0 1 Y N N -2.075 -0.202 5.371 -1.094 0.467 -0.083 C08 M5E 8 M5E C09 C9 C 0 1 Y N N -1.935 0.608 6.459 -1.434 -0.673 -0.786 C09 M5E 9 M5E C11 C10 C 0 1 Y N N -4.366 0.733 6.618 -3.580 -0.688 0.275 C11 M5E 10 M5E C12 C11 C 0 1 Y N N -4.500 -0.084 5.521 -3.241 0.453 0.977 C12 M5E 11 M5E N07 N1 N 0 1 N N N 0.411 -2.776 3.972 1.441 -1.062 0.021 N07 M5E 12 M5E O01 O1 O 0 1 N N N -0.806 -0.336 3.283 0.614 1.053 -1.660 O01 M5E 13 M5E H1 H1 H 0 1 N N N -2.964 1.737 7.964 -2.941 -2.144 -1.154 H1 M5E 14 M5E H2 H2 H 0 1 N N N -3.486 -1.218 4.019 -1.732 1.920 1.350 H2 M5E 15 M5E H3 H3 H 0 1 N N N 0.102 -0.416 5.158 0.233 2.132 0.060 H3 M5E 16 M5E H4 H4 H 0 1 N N N -1.746 -2.580 4.118 1.025 0.311 1.593 H4 M5E 17 M5E H5 H5 H 0 1 N N N -0.074 -2.368 6.705 2.750 1.501 -0.582 H5 M5E 18 M5E H6 H6 H 0 1 N N N -1.769 -2.935 6.522 2.933 1.608 1.194 H6 M5E 19 M5E H7 H7 H 0 1 N N N -1.181 -4.775 5.507 4.201 -0.282 -0.626 H7 M5E 20 M5E H8 H8 H 0 1 N N N 0.186 -4.538 6.648 4.386 -0.176 1.150 H8 M5E 21 M5E H9 H9 H 0 1 N N N 0.509 -4.774 3.796 3.155 -2.314 -0.121 H9 M5E 22 M5E H10 H10 H 0 1 N N N 1.721 -4.002 4.874 2.739 -1.795 1.541 H10 M5E 23 M5E H11 H11 H 0 1 N N N -0.951 0.871 6.817 -0.729 -1.112 -1.477 H11 M5E 24 M5E H12 H12 H 0 1 N N N -5.247 1.107 7.119 -4.552 -1.138 0.413 H12 M5E 25 M5E H13 H13 H 0 1 N N N -5.485 -0.345 5.162 -3.946 0.891 1.668 H13 M5E 26 M5E H14 H14 H 0 1 N N N 1.179 -2.153 4.119 1.390 -1.078 -0.987 H14 M5E 27 M5E H16 H16 H 0 1 N N N -0.769 0.613 3.256 0.659 0.160 -2.027 H16 M5E 28 # # 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 M5E O01 C02 SING N N 1 M5E N07 C06 SING N N 2 M5E N07 C03 SING N N 3 M5E C06 C05 SING N N 4 M5E C02 C03 SING N N 5 M5E C02 C08 SING N N 6 M5E C03 C04 SING N N 7 M5E C13 C08 DOUB Y N 8 M5E C13 C12 SING Y N 9 M5E C08 C09 SING Y N 10 M5E C12 C11 DOUB Y N 11 M5E C05 C04 SING N N 12 M5E C09 C10 DOUB Y N 13 M5E C11 C10 SING Y N 14 M5E C10 H1 SING N N 15 M5E C13 H2 SING N N 16 M5E C02 H3 SING N N 17 M5E C03 H4 SING N N 18 M5E C04 H5 SING N N 19 M5E C04 H6 SING N N 20 M5E C05 H7 SING N N 21 M5E C05 H8 SING N N 22 M5E C06 H9 SING N N 23 M5E C06 H10 SING N N 24 M5E C09 H11 SING N N 25 M5E C11 H12 SING N N 26 M5E C12 H13 SING N N 27 M5E N07 H14 SING N N 28 M5E O01 H16 SING N N 29 # # 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 M5E InChI InChI 1.03 "InChI=1S/C11H15NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-3,5-6,10-13H,4,7-8H2/t10-,11-/m0/s1" M5E InChIKey InChI 1.03 YPMHBZQROFTOSU-QWRGUYRKSA-N M5E SMILES_CANONICAL CACTVS 3.385 "O[C@H]([C@@H]1CCCN1)c2ccccc2" M5E SMILES CACTVS 3.385 "O[CH]([CH]1CCCN1)c2ccccc2" M5E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)[C@@H]([C@@H]2CCCN2)O" M5E SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)C(C2CCCN2)O" # _pdbx_chem_comp_identifier.comp_id M5E _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(~{S})-phenyl-[(2~{S})-pyrrolidin-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 M5E "Create component" 2019-10-03 PDBE M5E "Initial release" 2020-03-04 RCSB ##