data_YDU
# 
_chem_comp.id                                    YDU 
_chem_comp.name                                  "2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-01-26 
_chem_comp.pdbx_modified_date                    2023-02-10 
_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                        209.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YDU 
_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        7FSU 
_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 
YDU C10  C1  C 0 1 N N N -4.096 -8.735  -7.963  2.763  0.171  -0.524 C10  YDU 1  
YDU C13  C2  C 0 1 N N N -4.071 -9.730  -10.186 5.032  0.174  0.452  C13  YDU 2  
YDU C01  C3  C 0 1 N N N -3.232 -1.024  -5.049  -5.586 -0.001 0.325  C01  YDU 3  
YDU C02  C4  C 0 1 Y N N -3.436 -2.525  -5.124  -4.093 -0.074 0.135  C02  YDU 4  
YDU C05  C5  C 0 1 Y N N -4.023 -4.517  -5.799  -2.029 0.408  0.081  C05  YDU 5  
YDU C07  C6  C 0 1 N N N -4.435 -6.992  -6.144  0.320  0.411  -0.173 C07  YDU 6  
YDU C09  C7  C 0 1 N N N -5.105 -8.040  -7.040  1.649  1.114  -0.064 C09  YDU 7  
YDU C11  C8  C 0 1 N N N -3.387 -7.797  -8.688  2.914  -0.996 0.473  C11  YDU 8  
YDU C12  C9  C 0 1 N N N -2.995 -8.552  -10.037 4.440  -1.255 0.526  C12  YDU 9  
YDU C14  C10 C 0 1 N N N -4.863 -9.720  -9.066  4.110  0.915  -0.538 C14  YDU 10 
YDU N03  N1  N 0 1 Y N N -3.002 -3.417  -4.247  -3.425 -1.097 -0.310 N03  YDU 11 
YDU N06  N2  N 0 1 N N N -4.600 -5.601  -6.554  -0.812 1.052  0.181  N06  YDU 12 
YDU N15  N3  N 0 1 Y N N -4.095 -3.200  -6.123  -3.211 0.907  0.389  N15  YDU 13 
YDU O04  O1  O 0 1 Y N N -3.365 -4.650  -4.670  -2.239 -0.844 -0.348 O04  YDU 14 
YDU O08  O2  O 0 1 N N N -3.798 -7.314  -5.181  0.269  -0.730 -0.578 O08  YDU 15 
YDU H101 H1  H 0 0 N N N -3.428 -9.367  -7.359  2.539  -0.213 -1.519 H101 YDU 16 
YDU H131 H2  H 0 0 N N N -4.687 -9.562  -11.081 5.002  0.650  1.432  H131 YDU 17 
YDU H132 H3  H 0 0 N N N -3.556 -10.698 -10.271 6.055  0.144  0.075  H132 YDU 18 
YDU H011 H4  H 0 0 N N N -2.660 -0.776  -4.143  -6.052 0.361  -0.592 H011 YDU 19 
YDU H013 H5  H 0 0 N N N -2.678 -0.685  -5.937  -5.972 -0.993 0.561  H013 YDU 20 
YDU H012 H6  H 0 0 N N N -4.210 -0.522  -5.013  -5.815 0.683  1.143  H012 YDU 21 
YDU H092 H7  H 0 0 N N N -5.584 -8.798  -6.403  1.823  1.403  0.972  H092 YDU 22 
YDU H091 H8  H 0 0 N N N -5.868 -7.544  -7.657  1.642  2.003  -0.694 H091 YDU 23 
YDU H111 H9  H 0 0 N N N -4.011 -6.917  -8.902  2.541  -0.708 1.456  H111 YDU 24 
YDU H112 H10 H 0 0 N N N -2.485 -7.483  -8.142  2.387  -1.878 0.110  H112 YDU 25 
YDU H121 H11 H 0 0 N N N -3.053 -7.865  -10.894 4.760  -1.851 -0.328 H121 YDU 26 
YDU H122 H12 H 0 0 N N N -1.978 -8.965  -9.966  4.716  -1.740 1.462  H122 YDU 27 
YDU H142 H13 H 0 0 N N N -5.859 -9.320  -9.307  4.541  0.890  -1.539 H142 YDU 28 
YDU H141 H14 H 0 0 N N N -4.965 -10.738 -8.662  3.970  1.947  -0.216 H141 YDU 29 
YDU H061 H15 H 0 0 N N N -5.126 -5.395  -7.379  -0.771 1.965  0.505  H061 YDU 30 
# 
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 
YDU C02 C01  SING N N 1  
YDU N03 C02  DOUB Y N 2  
YDU O04 N03  SING Y N 3  
YDU C05 O04  SING Y N 4  
YDU C07 N06  SING N N 5  
YDU O08 C07  DOUB N N 6  
YDU C09 C07  SING N N 7  
YDU C10 C09  SING N N 8  
YDU C11 C10  SING N N 9  
YDU C12 C11  SING N N 10 
YDU C13 C12  SING N N 11 
YDU C14 C13  SING N N 12 
YDU N06 C05  SING N N 13 
YDU N15 C05  DOUB Y N 14 
YDU C02 N15  SING Y N 15 
YDU C10 C14  SING N N 16 
YDU C10 H101 SING N N 17 
YDU C13 H131 SING N N 18 
YDU C13 H132 SING N N 19 
YDU C01 H011 SING N N 20 
YDU C01 H013 SING N N 21 
YDU C01 H012 SING N N 22 
YDU C09 H092 SING N N 23 
YDU C09 H091 SING N N 24 
YDU C11 H111 SING N N 25 
YDU C11 H112 SING N N 26 
YDU C12 H121 SING N N 27 
YDU C12 H122 SING N N 28 
YDU C14 H142 SING N N 29 
YDU C14 H141 SING N N 30 
YDU N06 H061 SING N N 31 
# 
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 
YDU SMILES           ACDLabs              12.01 "O=C(Nc1nc(C)no1)CC1CCCC1"                                                                   
YDU InChI            InChI                1.06  "InChI=1S/C10H15N3O2/c1-7-11-10(15-13-7)12-9(14)6-8-4-2-3-5-8/h8H,2-6H2,1H3,(H,11,12,13,14)" 
YDU InChIKey         InChI                1.06  BXPGKHXJBBUYFC-UHFFFAOYSA-N                                                                  
YDU SMILES_CANONICAL CACTVS               3.385 "Cc1noc(NC(=O)CC2CCCC2)n1"                                                                   
YDU SMILES           CACTVS               3.385 "Cc1noc(NC(=O)CC2CCCC2)n1"                                                                   
YDU SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1nc(on1)NC(=O)CC2CCCC2"                                                                   
YDU SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1nc(on1)NC(=O)CC2CCCC2"                                                                   
# 
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 
YDU "SYSTEMATIC NAME" ACDLabs              12.01 "2-cyclopentyl-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide"     
YDU "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-cyclopentyl-~{N}-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YDU "Create component" 2023-01-26 RCSB 
YDU "Initial release"  2023-02-15 RCSB 
# 
