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 
# 
