data_7GM # _chem_comp.id 7GM _chem_comp.name "(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 N O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-08 _chem_comp.pdbx_modified_date 2015-05-08 _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 277.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7GM _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 5ALM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 7GM C13 C13 C 0 1 Y N N 13.012 10.057 19.584 -1.551 -0.517 0.747 C13 7GM 1 7GM C17 C17 C 0 1 Y N N 14.335 10.962 21.358 -2.153 -0.130 -1.547 C17 7GM 2 7GM C14 C14 C 0 1 Y N N 11.919 9.991 20.418 -2.814 -0.127 1.145 C14 7GM 3 7GM C16 C16 C 0 1 Y N N 13.239 10.895 22.195 -3.417 0.261 -1.151 C16 7GM 4 7GM C12 C12 C 0 1 Y N N 14.217 10.562 20.043 -1.218 -0.519 -0.600 C12 7GM 5 7GM C15 C15 C 0 1 Y N N 12.032 10.412 21.725 -3.751 0.264 0.197 C15 7GM 6 7GM C9 C9 C 0 1 N N N 18.903 10.985 13.113 6.634 1.286 -0.521 C9 7GM 7 7GM C10 C10 C 0 1 N N N 17.466 10.714 12.801 5.987 1.525 0.845 C10 7GM 8 7GM C3 C3 C 0 1 N N N 14.462 10.788 16.932 1.087 -0.061 1.038 C3 7GM 9 7GM C4 C4 C 0 1 N N N 15.382 10.634 15.755 2.568 0.370 0.965 C4 7GM 10 7GM C6 C6 C 0 1 N N N 16.669 11.493 17.458 2.374 -1.408 -0.552 C6 7GM 11 7GM C8 C8 C 0 1 N N N 18.011 10.392 14.164 5.115 1.189 -0.367 C8 7GM 12 7GM C2 C2 C 0 1 N N R 15.268 11.448 18.033 0.960 -1.231 0.041 C2 7GM 13 7GM C1 C1 C 0 1 N N N 14.761 12.856 18.305 0.524 -2.504 0.768 C1 7GM 14 7GM C19 C19 C 0 1 N N N 10.989 8.690 23.481 -6.180 1.162 -0.865 C19 7GM 15 7GM C7 C7 C 0 1 N N N 17.617 11.259 15.315 4.487 -0.205 -0.420 C7 7GM 16 7GM N5 N5 N 0 1 N N N 16.737 10.612 16.289 3.023 -0.084 -0.375 N5 7GM 17 7GM O11 O11 O 0 1 N N N 15.357 10.638 19.231 0.027 -0.904 -0.992 O11 7GM 18 7GM S18 S18 S 0 1 N N N 10.613 10.310 22.774 -5.363 0.762 0.705 S18 7GM 19 7GM H13 H13 H 0 1 N N N 12.929 9.712 18.564 -0.820 -0.817 1.484 H13 7GM 20 7GM H14 H14 H 0 1 N N N 10.977 9.611 20.050 -3.073 -0.125 2.194 H14 7GM 21 7GM H17 H17 H 0 1 N N N 15.281 11.326 21.731 -1.892 -0.132 -2.596 H17 7GM 22 7GM H16 H16 H 0 1 N N N 13.325 11.221 23.221 -4.144 0.565 -1.889 H16 7GM 23 7GM H91C H91C H 0 0 N N N 19.691 10.372 12.651 7.033 2.152 -1.048 H91C 7GM 24 7GM H92C H92C H 0 0 N N N 19.257 12.021 13.214 7.186 0.356 -0.660 H92C 7GM 25 7GM H101 H101 H 0 0 N N N 16.764 11.551 12.673 6.113 0.753 1.604 H101 7GM 26 7GM H102 H102 H 0 0 N N N 17.197 9.901 12.110 5.960 2.550 1.215 H102 7GM 27 7GM H8 H8 H 0 1 N N N 18.164 9.326 14.386 4.514 1.993 -0.793 H8 7GM 28 7GM H31C H31C H 0 0 N N N 13.603 11.419 16.661 0.839 -0.394 2.046 H31C 7GM 29 7GM H32C H32C H 0 0 N N N 14.103 9.803 17.264 0.438 0.763 0.740 H32C 7GM 30 7GM H41C H41C H 0 0 N N N 15.167 9.694 15.225 2.653 1.453 1.048 H41C 7GM 31 7GM H42C H42C H 0 0 N N N 15.260 11.481 15.064 3.145 -0.120 1.749 H42C 7GM 32 7GM H61C H61C H 0 0 N N N 16.911 12.523 17.157 2.921 -2.176 -0.005 H61C 7GM 33 7GM H62C H62C H 0 0 N N N 17.390 11.154 18.217 2.314 -1.664 -1.610 H62C 7GM 34 7GM H71C H71C H 0 0 N N N 18.533 11.575 15.836 4.782 -0.701 -1.344 H71C 7GM 35 7GM H72C H72C H 0 0 N N N 17.098 12.143 14.917 4.829 -0.790 0.433 H72C 7GM 36 7GM H11C H11C H 0 0 N N N 15.360 13.314 19.106 -0.493 -2.381 1.139 H11C 7GM 37 7GM H12C H12C H 0 0 N N N 14.849 13.460 17.390 0.560 -3.347 0.078 H12C 7GM 38 7GM H13C H13C H 0 0 N N N 13.707 12.812 18.615 1.196 -2.692 1.606 H13C 7GM 39 7GM H191 H191 H 0 0 N N N 10.202 8.410 24.197 -7.201 1.488 -0.671 H191 7GM 40 7GM H192 H192 H 0 0 N N N 11.036 7.941 22.677 -5.633 1.961 -1.366 H192 7GM 41 7GM H193 H193 H 0 0 N N N 11.958 8.733 24.000 -6.195 0.278 -1.503 H193 7GM 42 # 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 7GM C13 C14 SING Y N 1 7GM C13 C12 DOUB Y N 2 7GM C17 C16 DOUB Y N 3 7GM C17 C12 SING Y N 4 7GM C14 C15 DOUB Y N 5 7GM C16 C15 SING Y N 6 7GM C12 O11 SING N N 7 7GM C15 S18 SING N N 8 7GM C9 C10 SING N N 9 7GM C9 C8 SING N N 10 7GM C10 C8 SING N N 11 7GM C3 C4 SING N N 12 7GM C3 C2 SING N N 13 7GM C4 N5 SING N N 14 7GM C6 C2 SING N N 15 7GM C6 N5 SING N N 16 7GM C8 C7 SING N N 17 7GM C2 C1 SING N N 18 7GM C2 O11 SING N N 19 7GM C19 S18 SING N N 20 7GM C7 N5 SING N N 21 7GM C13 H13 SING N N 22 7GM C14 H14 SING N N 23 7GM C17 H17 SING N N 24 7GM C16 H16 SING N N 25 7GM C9 H91C SING N N 26 7GM C9 H92C SING N N 27 7GM C10 H101 SING N N 28 7GM C10 H102 SING N N 29 7GM C8 H8 SING N N 30 7GM C3 H31C SING N N 31 7GM C3 H32C SING N N 32 7GM C4 H41C SING N N 33 7GM C4 H42C SING N N 34 7GM C6 H61C SING N N 35 7GM C6 H62C SING N N 36 7GM C7 H71C SING N N 37 7GM C7 H72C SING N N 38 7GM C1 H11C SING N N 39 7GM C1 H12C SING N N 40 7GM C1 H13C SING N N 41 7GM C19 H191 SING N N 42 7GM C19 H192 SING N N 43 7GM C19 H193 SING N N 44 # 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 7GM InChI InChI 1.03 "InChI=1S/C16H23NOS/c1-16(9-10-17(12-16)11-13-3-4-13)18-14-5-7-15(19-2)8-6-14/h5-8,13H,3-4,9-12H2,1-2H3/t16-/m1/s1" 7GM InChIKey InChI 1.03 NBLYVOKOJMLIRY-MRXNPFEDSA-N 7GM SMILES_CANONICAL CACTVS 3.385 "CSc1ccc(O[C@]2(C)CCN(CC3CC3)C2)cc1" 7GM SMILES CACTVS 3.385 "CSc1ccc(O[C]2(C)CCN(CC3CC3)C2)cc1" 7GM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@]1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC" 7GM SMILES "OpenEye OEToolkits" 1.7.6 "CC1(CCN(C1)CC2CC2)Oc3ccc(cc3)SC" # 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 7GM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3R)-1-(cyclopropylmethyl)-3-methyl-3-(4-methylsulfanylphenoxy)pyrrolidine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7GM "Create component" 2015-03-08 EBI 7GM "Initial release" 2015-05-13 RCSB #