data_Z9I
# 
_chem_comp.id                                    Z9I 
_chem_comp.name                                  "1-[(2R)-1-(methanesulfonyl)pyrrolidin-2-yl]methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-23 
_chem_comp.pdbx_modified_date                    2023-07-07 
_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                        178.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Z9I 
_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        7G8Z 
_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 
Z9I C10 C1  C 0 1 N N N 36.513 -37.698 33.808 -1.501 1.336  -0.433 C10 Z9I 1  
Z9I C01 C2  C 0 1 N N N 33.269 -39.784 33.899 1.838  0.955  -1.483 C01 Z9I 2  
Z9I S02 S1  S 0 1 N N N 32.804 -38.128 33.372 1.532  0.220  0.147  S02 Z9I 3  
Z9I O03 O1  O 0 1 N N N 31.623 -37.656 34.120 2.433  -0.851 0.389  O03 Z9I 4  
Z9I O04 O2  O 0 1 N N N 32.320 -38.037 31.992 1.321  1.235  1.120  O04 Z9I 5  
Z9I N05 N1  N 0 1 N N N 34.140 -37.107 33.624 0.055  -0.514 -0.002 N05 Z9I 6  
Z9I C06 C3  C 0 1 N N N 34.015 -35.804 33.660 -0.182 -1.866 -0.540 C06 Z9I 7  
Z9I C07 C4  C 0 1 N N N 34.659 -35.280 35.052 -1.527 -2.312 0.084  C07 Z9I 8  
Z9I C08 C5  C 0 1 N N N 35.545 -36.139 35.428 -2.325 -0.981 0.087  C08 Z9I 9  
Z9I C09 C6  C 0 1 N N R 35.331 -37.415 34.568 -1.237 0.071  0.386  C09 Z9I 10 
Z9I N11 N2  N 0 1 N N N 37.652 -37.994 34.667 -2.731 1.981  0.046  N11 Z9I 11 
Z9I H1  H1  H 0 1 N N N 36.320 -38.566 33.161 -0.663 2.024  -0.320 H1  Z9I 12 
Z9I H2  H2  H 0 1 N N N 36.754 -36.823 33.186 -1.615 1.072  -1.484 H2  Z9I 13 
Z9I H3  H3  H 0 1 N N N 33.618 -39.753 34.942 1.101  1.735  -1.674 H3  Z9I 14 
Z9I H4  H4  H 0 1 N N N 32.398 -40.451 33.823 2.839  1.388  -1.504 H4  Z9I 15 
Z9I H5  H5  H 0 1 N N N 34.076 -40.161 33.254 1.759  0.185  -2.250 H5  Z9I 16 
Z9I H6  H6  H 0 1 N N N 34.547 -35.354 32.809 -0.260 -1.834 -1.627 H6  Z9I 17 
Z9I H7  H7  H 0 1 N N N 32.951 -35.529 33.614 0.619  -2.541 -0.237 H7  Z9I 18 
Z9I H8  H8  H 0 1 N N N 35.132 -34.299 34.899 -2.018 -3.060 -0.538 H8  Z9I 19 
Z9I H9  H9  H 0 1 N N N 33.874 -35.194 35.818 -1.383 -2.683 1.099  H9  Z9I 20 
Z9I H10 H10 H 0 1 N N N 35.414 -36.375 36.494 -2.782 -0.803 -0.886 H10 Z9I 21 
Z9I H11 H11 H 0 1 N N N 36.555 -35.737 35.263 -3.082 -0.987 0.872  H11 Z9I 22 
Z9I H12 H12 H 0 1 N N N 35.070 -38.259 35.224 -1.230 0.312  1.449  H12 Z9I 23 
Z9I H13 H13 H 0 1 N N N 38.455 -38.186 34.103 -2.643 2.256  1.013  H13 Z9I 24 
Z9I H14 H14 H 0 1 N N N 37.839 -37.208 35.256 -2.975 2.770  -0.533 H14 Z9I 25 
# 
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 
Z9I O04 S02 DOUB N N 1  
Z9I S02 N05 SING N N 2  
Z9I S02 C01 SING N N 3  
Z9I S02 O03 DOUB N N 4  
Z9I N05 C06 SING N N 5  
Z9I N05 C09 SING N N 6  
Z9I C06 C07 SING N N 7  
Z9I C10 C09 SING N N 8  
Z9I C10 N11 SING N N 9  
Z9I C09 C08 SING N N 10 
Z9I C07 C08 SING N N 11 
Z9I C10 H1  SING N N 12 
Z9I C10 H2  SING N N 13 
Z9I C01 H3  SING N N 14 
Z9I C01 H4  SING N N 15 
Z9I C01 H5  SING N N 16 
Z9I C06 H6  SING N N 17 
Z9I C06 H7  SING N N 18 
Z9I C07 H8  SING N N 19 
Z9I C07 H9  SING N N 20 
Z9I C08 H10 SING N N 21 
Z9I C08 H11 SING N N 22 
Z9I C09 H12 SING N N 23 
Z9I N11 H13 SING N N 24 
Z9I N11 H14 SING N N 25 
# 
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 
Z9I SMILES           ACDLabs              12.01 "NCC1CCCN1S(=O)(C)=O"                                                      
Z9I InChI            InChI                1.06  "InChI=1S/C6H14N2O2S/c1-11(9,10)8-4-2-3-6(8)5-7/h6H,2-5,7H2,1H3/t6-/m1/s1" 
Z9I InChIKey         InChI                1.06  RYZYXPKYSJEBDD-ZCFIWIBFSA-N                                                
Z9I SMILES_CANONICAL CACTVS               3.385 "C[S](=O)(=O)N1CCC[C@@H]1CN"                                               
Z9I SMILES           CACTVS               3.385 "C[S](=O)(=O)N1CCC[CH]1CN"                                                 
Z9I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)N1CCC[C@@H]1CN"                                                 
Z9I SMILES           "OpenEye OEToolkits" 2.0.7 "CS(=O)(=O)N1CCCC1CN"                                                      
# 
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 
Z9I "SYSTEMATIC NAME" ACDLabs              12.01 "1-[(2R)-1-(methanesulfonyl)pyrrolidin-2-yl]methanamine" 
Z9I "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R})-1-methylsulfonylpyrrolidin-2-yl]methanamine"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Z9I "Create component" 2023-06-23 RCSB 
Z9I "Initial release"  2023-07-12 RCSB 
# 
