data_A1IYK
# 
_chem_comp.id                                    A1IYK 
_chem_comp.name                                  "5-[[(3S)-1-(2-chlorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-2-methyl-benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 Cl N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "5-{[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino}-2-methylbenzamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-13 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        343.807 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IYK 
_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        8A10 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1IYK C1  C1  C  0 1 N N N N N N 4.943  -2.868  -6.673 5.477  0.665  1.896  C1  A1IYK 1  
A1IYK C10 C2  C  0 1 Y N N N N N 7.756  -12.195 -5.214 -3.540 0.187  0.071  C10 A1IYK 2  
A1IYK C11 C3  C  0 1 Y N N N N N 8.966  -11.815 -5.777 -4.558 1.016  0.519  C11 A1IYK 3  
A1IYK C12 C4  C  0 1 Y N N N N N 9.889  -12.772 -6.160 -5.660 0.475  1.153  C12 A1IYK 4  
A1IYK C13 C5  C  0 1 Y N N N N N 9.606  -14.112 -6.012 -5.750 -0.892 1.340  C13 A1IYK 5  
A1IYK C14 C6  C  0 1 Y N N N N N 8.404  -14.510 -5.477 -4.738 -1.722 0.894  C14 A1IYK 6  
A1IYK C15 C7  C  0 1 Y N N N N N 7.480  -13.556 -5.076 -3.633 -1.187 0.260  C15 A1IYK 7  
A1IYK C16 C8  C  0 1 Y N N N N N 3.728  -6.264  -5.392 2.895  -0.258 -0.728 C16 A1IYK 8  
A1IYK C17 C9  C  0 1 Y N N N N N 3.719  -4.929  -5.792 4.060  -0.264 0.038  C17 A1IYK 9  
A1IYK C18 C10 C  0 1 N N N N N N 2.415  -4.184  -5.806 5.123  -1.254 -0.237 C18 A1IYK 10 
A1IYK C2  C11 C  0 1 Y N N N N N 4.902  -4.304  -6.211 4.220  0.668  1.065  C2  A1IYK 11 
A1IYK C3  C12 C  0 1 Y N N N N N 6.084  -5.040  -6.191 3.227  1.592  1.319  C3  A1IYK 12 
A1IYK C4  C13 C  0 1 Y N N N N N 6.105  -6.359  -5.779 2.072  1.598  0.560  C4  A1IYK 13 
A1IYK C5  C14 C  0 1 Y N N N N N 4.921  -6.988  -5.379 1.903  0.675  -0.465 C5  A1IYK 14 
A1IYK C6  C15 C  0 1 N N S N N N 6.183  -8.948  -4.529 -0.312 1.674  -0.955 C6  A1IYK 15 
A1IYK C7  C16 C  0 1 N N N N N N 6.032  -9.723  -3.226 -1.160 1.934  -2.221 C7  A1IYK 16 
A1IYK C8  C17 C  0 1 N N N N N N 5.938  -11.166 -3.679 -2.330 0.945  -2.026 C8  A1IYK 17 
A1IYK C9  C18 C  0 1 N N N N N N 6.692  -9.988  -5.524 -1.303 1.127  0.049  C9  A1IYK 18 
A1IYK N1  N1  N  0 1 N N N N N N 4.945  -8.314  -4.958 0.736  0.689  -1.233 N1  A1IYK 19 
A1IYK N2  N2  N  0 1 N N N N N N 6.826  -11.161 -4.847 -2.425 0.732  -0.576 N2  A1IYK 20 
A1IYK N3  N3  N  0 1 N N N N N N 1.391  -4.743  -6.438 5.025  -2.069 -1.306 N3  A1IYK 21 
A1IYK O1  O1  O  0 1 N N N N N N 6.977  -9.799  -6.694 -1.112 1.055  1.245  O1  A1IYK 22 
A1IYK O2  O2  O  0 1 N N N N N N 2.294  -3.104  -5.204 6.086  -1.334 0.502  O2  A1IYK 23 
A1IYK CL1 CL1 CL 0 0 N N N N N N 5.989  -14.119 -4.407 -2.366 -2.230 -0.306 CL1 A1IYK 24 
A1IYK H1  H1  H  0 1 N N N N N N 4.774  -2.827  -7.759 5.386  -0.076 2.691  H1  A1IYK 25 
A1IYK H2  H2  H  0 1 N N N N N N 4.158  -2.295  -6.158 6.330  0.417  1.265  H2  A1IYK 26 
A1IYK H3  H3  H  0 1 N N N N N N 5.927  -2.435  -6.438 5.625  1.652  2.336  H3  A1IYK 27 
A1IYK H4  H4  H  0 1 N N N N N N 9.188  -10.767 -5.917 -4.489 2.084  0.374  H4  A1IYK 28 
A1IYK H5  H5  H  0 1 N N N N N N 10.837 -12.467 -6.578 -6.453 1.120  1.502  H5  A1IYK 29 
A1IYK H6  H6  H  0 1 N N N N N N 10.331 -14.852 -6.317 -6.613 -1.312 1.835  H6  A1IYK 30 
A1IYK H7  H7  H  0 1 N N N N N N 8.180  -15.561 -5.369 -4.811 -2.789 1.042  H7  A1IYK 31 
A1IYK H8  H8  H  0 1 N N N N N N 2.807  -6.741  -5.091 2.768  -0.974 -1.527 H8  A1IYK 32 
A1IYK H9  H9  H  0 1 N N N N N N 7.004  -4.570  -6.504 3.353  2.312  2.114  H9  A1IYK 33 
A1IYK H10 H10 H  0 1 N N N N N N 7.037  -6.905  -5.766 1.298  2.323  0.764  H10 A1IYK 34 
A1IYK H11 H11 H  0 1 N N N N N N 6.961  -8.182  -4.394 0.126  2.603  -0.591 H11 A1IYK 35 
A1IYK H12 H12 H  0 1 N N N N N N 6.906  -9.572  -2.575 -1.519 2.963  -2.245 H12 A1IYK 36 
A1IYK H13 H13 H  0 1 N N N N N N 5.120  -9.419  -2.692 -0.596 1.699  -3.124 H13 A1IYK 37 
A1IYK H14 H14 H  0 1 N N N N N N 4.908  -11.434 -3.958 -3.257 1.377  -2.404 H14 A1IYK 38 
A1IYK H15 H15 H  0 1 N N N N N N 6.299  -11.856 -2.902 -2.118 0.004  -2.533 H15 A1IYK 39 
A1IYK H16 H16 H  0 1 N N N N N N 4.312  -8.378  -4.186 0.620  0.047  -1.951 H16 A1IYK 40 
A1IYK H17 H17 H  0 1 N N N N N N 0.497  -4.294  -6.437 4.257  -2.006 -1.895 H17 A1IYK 41 
A1IYK H18 H18 H  0 1 N N N N N N 1.513  -5.613  -6.916 5.723  -2.719 -1.486 H18 A1IYK 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 
A1IYK O1  C9  DOUB N N 1  
A1IYK C1  C2  SING N N 2  
A1IYK N3  C18 SING N N 3  
A1IYK C2  C3  DOUB Y N 4  
A1IYK C2  C17 SING Y N 5  
A1IYK C3  C4  SING Y N 6  
A1IYK C12 C13 DOUB Y N 7  
A1IYK C12 C11 SING Y N 8  
A1IYK C13 C14 SING Y N 9  
A1IYK C18 C17 SING N N 10 
A1IYK C18 O2  DOUB N N 11 
A1IYK C17 C16 DOUB Y N 12 
A1IYK C4  C5  DOUB Y N 13 
A1IYK C11 C10 DOUB Y N 14 
A1IYK C9  N2  SING N N 15 
A1IYK C9  C6  SING N N 16 
A1IYK C14 C15 DOUB Y N 17 
A1IYK C16 C5  SING Y N 18 
A1IYK C5  N1  SING N N 19 
A1IYK C10 C15 SING Y N 20 
A1IYK C10 N2  SING N N 21 
A1IYK C15 CL1 SING N N 22 
A1IYK N1  C6  SING N N 23 
A1IYK N2  C8  SING N N 24 
A1IYK C6  C7  SING N N 25 
A1IYK C8  C7  SING N N 26 
A1IYK C1  H1  SING N N 27 
A1IYK C1  H2  SING N N 28 
A1IYK C1  H3  SING N N 29 
A1IYK C11 H4  SING N N 30 
A1IYK C12 H5  SING N N 31 
A1IYK C13 H6  SING N N 32 
A1IYK C14 H7  SING N N 33 
A1IYK C16 H8  SING N N 34 
A1IYK C3  H9  SING N N 35 
A1IYK C4  H10 SING N N 36 
A1IYK C6  H11 SING N N 37 
A1IYK C7  H12 SING N N 38 
A1IYK C7  H13 SING N N 39 
A1IYK C8  H14 SING N N 40 
A1IYK C8  H15 SING N N 41 
A1IYK N1  H16 SING N N 42 
A1IYK N3  H17 SING N N 43 
A1IYK N3  H18 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 
A1IYK InChI            InChI                1.06  "InChI=1S/C18H18ClN3O2/c1-11-6-7-12(10-13(11)17(20)23)21-15-8-9-22(18(15)24)16-5-3-2-4-14(16)19/h2-7,10,15,21H,8-9H2,1H3,(H2,20,23)/t15-/m0/s1" 
A1IYK InChIKey         InChI                1.06  QGUKHHBQJVYLMV-HNNXBMFYSA-N                                                                                                                     
A1IYK SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(N[C@H]2CCN(C2=O)c3ccccc3Cl)cc1C(N)=O"                                                                                                   
A1IYK SMILES           CACTVS               3.385 "Cc1ccc(N[CH]2CCN(C2=O)c3ccccc3Cl)cc1C(N)=O"                                                                                                    
A1IYK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)N)N[C@H]2CCN(C2=O)c3ccccc3Cl"                                                                                                   
A1IYK SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1C(=O)N)NC2CCN(C2=O)c3ccccc3Cl"                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1IYK 
_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        "5-[[(3~{S})-1-(2-chlorophenyl)-2-oxidanylidene-pyrrolidin-3-yl]amino]-2-methyl-benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IYK "Create component" 2025-01-13 PDBE 
A1IYK "Initial release"  2025-01-22 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IYK 
_pdbx_chem_comp_synonyms.name         "5-{[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]amino}-2-methylbenzamide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
