data_Y3Y
# 
_chem_comp.id                                    Y3Y 
_chem_comp.name                                  "(2R)-N-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-02-03 
_chem_comp.pdbx_modified_date                    2022-12-14 
_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                        311.400 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Y3Y 
_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        8BW2 
_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 
Y3Y N1  N1  N 0 1 N N N -21.062 16.409 27.665 3.197  -0.210 -0.379 N1  Y3Y 1  
Y3Y N3  N2  N 0 1 N N N -18.645 13.078 25.078 -1.393 -0.876 0.674  N3  Y3Y 2  
Y3Y C4  C1  C 0 1 N N N -20.744 15.099 27.792 2.477  -1.332 -0.183 C4  Y3Y 3  
Y3Y C5  C2  C 0 1 N N N -18.842 15.308 26.108 0.447  -0.069 -0.710 C5  Y3Y 4  
Y3Y C6  C3  C 0 1 N N N -18.961 14.494 24.831 -0.588 0.312  0.356  C6  Y3Y 5  
Y3Y C7  C4  C 0 1 N N N -17.736 12.347 24.398 -2.736 -0.842 0.569  C7  Y3Y 6  
Y3Y C8  C5  C 0 1 Y N N -16.680 12.982 23.578 -3.402 0.363  0.065  C8  Y3Y 7  
Y3Y C10 C6  C 0 1 Y N N -14.899 14.352 22.798 -4.868 1.653  -1.130 C10 Y3Y 8  
Y3Y C13 C7  C 0 1 N N R -19.236 13.243 27.424 0.328  -2.484 0.036  C13 Y3Y 9  
Y3Y C1  C8  C 0 1 N N N -23.384 19.030 30.950 5.175  3.437  0.315  C1  Y3Y 10 
Y3Y O1  O1  O 0 1 N N N -23.361 18.503 29.633 4.702  2.102  0.497  O1  Y3Y 11 
Y3Y C2  C9  C 0 1 N N N -22.113 17.940 29.312 5.217  1.167  -0.454 C2  Y3Y 12 
Y3Y C3  C10 C 0 1 N N N -22.307 17.004 28.143 4.646  -0.222 -0.164 C3  Y3Y 13 
Y3Y O2  O2  O 0 1 N N N -21.476 14.296 28.407 3.039  -2.376 0.084  O2  Y3Y 14 
Y3Y N2  N3  N 0 1 N N N -19.632 14.634 27.146 1.133  -1.296 -0.282 N2  Y3Y 15 
Y3Y O3  O3  O 0 1 N N N -17.694 11.101 24.452 -3.397 -1.812 0.892  O3  Y3Y 16 
Y3Y C9  C11 C 0 1 Y N N -15.949 14.201 23.781 -4.433 0.383  -0.832 C9  Y3Y 17 
Y3Y C11 C12 C 0 1 Y N N -14.921 13.469 21.774 -4.225 2.638  -0.493 C11 Y3Y 18 
Y3Y S1  S1  S 0 1 Y N N -16.170 12.116 22.034 -3.007 2.014  0.525  S1  Y3Y 19 
Y3Y C12 C13 C 0 1 N N N -19.433 12.463 26.144 -0.707 -2.103 1.102  C12 Y3Y 20 
Y3Y C14 C14 C 0 1 N N N -17.823 13.114 27.963 -0.389 -2.970 -1.225 C14 Y3Y 21 
Y3Y H1  H1  H 0 1 N N N -20.401 17.009 27.214 2.757  0.605  -0.666 H1  Y3Y 22 
Y3Y H2  H2  H 0 1 N N N -17.788 15.365 26.418 -0.055 -0.243 -1.662 H2  Y3Y 23 
Y3Y H3  H3  H 0 1 N N N -19.231 16.323 25.942 1.173  0.736  -0.822 H3  Y3Y 24 
Y3Y H4  H4  H 0 1 N N N -18.261 14.894 24.083 -1.235 1.100  -0.027 H4  Y3Y 25 
Y3Y H5  H5  H 0 1 N N N -19.990 14.572 24.449 -0.077 0.658  1.254  H5  Y3Y 26 
Y3Y H6  H6  H 0 1 N N N -14.145 15.121 22.877 -5.676 1.840  -1.822 H6  Y3Y 27 
Y3Y H7  H7  H 0 1 N N N -19.922 12.832 28.179 0.975  -3.274 0.416  H7  Y3Y 28 
Y3Y H8  H8  H 0 1 N N N -24.376 19.458 31.157 4.887  3.793  -0.674 H8  Y3Y 29 
Y3Y H9  H9  H 0 1 N N N -23.175 18.226 31.670 4.739  4.085  1.075  H9  Y3Y 30 
Y3Y H10 H10 H 0 1 N N N -22.619 19.815 31.044 6.261  3.453  0.404  H10 Y3Y 31 
Y3Y H11 H11 H 0 1 N N N -21.723 17.382 30.176 4.929  1.476  -1.459 H11 Y3Y 32 
Y3Y H12 H12 H 0 1 N N N -21.404 18.736 29.039 6.304  1.136  -0.380 H12 Y3Y 33 
Y3Y H13 H13 H 0 1 N N N -22.764 17.568 27.317 4.858  -0.494 0.871  H13 Y3Y 34 
Y3Y H14 H14 H 0 1 N N N -22.984 16.194 28.453 5.106  -0.951 -0.832 H14 Y3Y 35 
Y3Y H15 H15 H 0 1 N N N -16.156 14.913 24.566 -4.862 -0.509 -1.263 H15 Y3Y 36 
Y3Y H16 H16 H 0 1 N N N -14.285 13.541 20.904 -4.445 3.689  -0.611 H16 Y3Y 37 
Y3Y H17 H17 H 0 1 N N N -20.498 12.474 25.867 -0.205 -1.929 2.053  H17 Y3Y 38 
Y3Y H18 H18 H 0 1 N N N -19.103 11.424 26.292 -1.433 -2.909 1.211  H18 Y3Y 39 
Y3Y H19 H19 H 0 1 N N N -17.729 13.697 28.891 0.348  -3.231 -1.985 H19 Y3Y 40 
Y3Y H20 H20 H 0 1 N N N -17.605 12.056 28.171 -0.990 -3.847 -0.986 H20 Y3Y 41 
Y3Y H21 H21 H 0 1 N N N -17.110 13.496 27.217 -1.036 -2.179 -1.604 H21 Y3Y 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 
Y3Y C11 S1  SING Y N 1  
Y3Y C11 C10 DOUB Y N 2  
Y3Y S1  C8  SING Y N 3  
Y3Y C10 C9  SING Y N 4  
Y3Y C8  C9  DOUB Y N 5  
Y3Y C8  C7  SING N N 6  
Y3Y C7  O3  DOUB N N 7  
Y3Y C7  N3  SING N N 8  
Y3Y C6  N3  SING N N 9  
Y3Y C6  C5  SING N N 10 
Y3Y N3  C12 SING N N 11 
Y3Y C5  N2  SING N N 12 
Y3Y C12 C13 SING N N 13 
Y3Y N2  C13 SING N N 14 
Y3Y N2  C4  SING N N 15 
Y3Y C13 C14 SING N N 16 
Y3Y N1  C4  SING N N 17 
Y3Y N1  C3  SING N N 18 
Y3Y C4  O2  DOUB N N 19 
Y3Y C3  C2  SING N N 20 
Y3Y C2  O1  SING N N 21 
Y3Y O1  C1  SING N N 22 
Y3Y N1  H1  SING N N 23 
Y3Y C5  H2  SING N N 24 
Y3Y C5  H3  SING N N 25 
Y3Y C6  H4  SING N N 26 
Y3Y C6  H5  SING N N 27 
Y3Y C10 H6  SING N N 28 
Y3Y C13 H7  SING N N 29 
Y3Y C1  H8  SING N N 30 
Y3Y C1  H9  SING N N 31 
Y3Y C1  H10 SING N N 32 
Y3Y C2  H11 SING N N 33 
Y3Y C2  H12 SING N N 34 
Y3Y C3  H13 SING N N 35 
Y3Y C3  H14 SING N N 36 
Y3Y C9  H15 SING N N 37 
Y3Y C11 H16 SING N N 38 
Y3Y C12 H17 SING N N 39 
Y3Y C12 H18 SING N N 40 
Y3Y C14 H19 SING N N 41 
Y3Y C14 H20 SING N N 42 
Y3Y C14 H21 SING N N 43 
# 
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 
Y3Y InChI            InChI                1.06  "InChI=1S/C14H21N3O3S/c1-11-10-16(13(18)12-4-3-9-21-12)6-7-17(11)14(19)15-5-8-20-2/h3-4,9,11H,5-8,10H2,1-2H3,(H,15,19)/t11-/m1/s1" 
Y3Y InChIKey         InChI                1.06  PMIQPYIXNLYXTF-LLVKDONJSA-N                                                                                                        
Y3Y SMILES_CANONICAL CACTVS               3.385 "COCCNC(=O)N1CCN(C[C@H]1C)C(=O)c2sccc2"                                                                                            
Y3Y SMILES           CACTVS               3.385 "COCCNC(=O)N1CCN(C[CH]1C)C(=O)c2sccc2"                                                                                             
Y3Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H]1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2"                                                                                           
Y3Y SMILES           "OpenEye OEToolkits" 2.0.7 "CC1CN(CCN1C(=O)NCCOC)C(=O)c2cccs2"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           Y3Y 
_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        "(2~{R})-~{N}-(2-methoxyethyl)-2-methyl-4-thiophen-2-ylcarbonyl-piperazine-1-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Y3Y "Create component"   2021-02-03 RCSB 
Y3Y "Initial release"    2021-02-17 RCSB 
Y3Y "Modify coordinates" 2022-12-14 PDBE 
# 
