data_A1CGR
# 
_chem_comp.id                                    A1CGR 
_chem_comp.name                                  "N-{[4-(methanesulfonyl)phenyl]methyl}-N'-{[(3R)-oxolan-3-yl]methyl}urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H20 N2 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-06-13 
_chem_comp.pdbx_modified_date                    2025-10-31 
_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                        312.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CGR 
_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        7IFJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CGR C5  C1  C 0 1 Y N N N N N 23.804 0.641  59.881 -3.913 -0.076 0.012  C5  A1CGR 1  
A1CGR C6  C2  C 0 1 Y N N N N N 23.612 2.009  59.975 -3.223 -0.175 1.206  C6  A1CGR 2  
A1CGR C7  C3  C 0 1 Y N N N N N 24.703 2.855  59.875 -1.983 0.422  1.339  C7  A1CGR 3  
A1CGR C8  C4  C 0 1 Y N N N N N 25.982 2.356  59.688 -1.434 1.120  0.280  C8  A1CGR 4  
A1CGR C15 C5  C 0 1 N N R N N N 25.459 7.600  55.458 5.504  -0.442 -0.706 C15 A1CGR 5  
A1CGR C17 C6  C 0 1 N N N N N N 23.098 7.799  55.730 7.669  -0.973 0.277  C17 A1CGR 6  
A1CGR C20 C7  C 0 1 Y N N N N N 26.151 0.981  59.608 -2.124 1.219  -0.914 C20 A1CGR 7  
A1CGR C21 C8  C 0 1 Y N N N N N 25.075 0.120  59.704 -3.364 0.621  -1.048 C21 A1CGR 8  
A1CGR C1  C9  C 0 1 N N N N N N 21.381 0.034  61.112 -6.672 0.428  0.368  C1  A1CGR 9  
A1CGR S2  S1  S 0 1 N N N N N N 22.401 -0.428 59.761 -5.490 -0.843 -0.160 S2  A1CGR 10 
A1CGR O3  O1  O 0 1 N N N N N N 22.848 -1.776 59.964 -5.610 -1.087 -1.555 O3  A1CGR 11 
A1CGR O4  O2  O 0 1 N N N N N N 21.710 -0.123 58.537 -5.461 -1.915 0.772  O4  A1CGR 12 
A1CGR C9  C10 C 0 1 N N N N N N 27.137 3.288  59.425 -0.084 1.772  0.426  C9  A1CGR 13 
A1CGR N10 N1  N 0 1 N N N N N N 26.981 4.052  58.194 0.961  0.826  0.026  N10 A1CGR 14 
A1CGR C11 C11 C 0 1 N N N N N N 26.516 5.326  58.180 2.257  1.193  0.075  C11 A1CGR 15 
A1CGR O12 O3  O 0 1 N N N N N N 26.104 5.889  59.195 2.559  2.309  0.450  O12 A1CGR 16 
A1CGR N13 N2  N 0 1 N N N N N N 26.521 5.938  56.975 3.218  0.323  -0.293 N13 A1CGR 17 
A1CGR C14 C12 C 0 1 N N N N N N 26.092 7.325  56.812 4.627  0.722  -0.240 C14 A1CGR 18 
A1CGR C16 C13 C 0 1 N N N N N N 24.150 6.842  55.221 6.991  -0.022 -0.734 C16 A1CGR 19 
A1CGR O18 O4  O 0 1 N N N N N N 23.733 9.045  56.026 6.800  -2.130 0.335  O18 A1CGR 20 
A1CGR C19 C14 C 0 1 N N N N N N 24.992 9.037  55.377 5.457  -1.599 0.317  C19 A1CGR 21 
A1CGR H1  H1  H 0 1 N N N N N N 22.621 2.412  60.125 -3.652 -0.720 2.034  H1  A1CGR 22 
A1CGR H2  H2  H 0 1 N N N N N N 24.555 3.923  59.944 -1.444 0.345  2.272  H2  A1CGR 23 
A1CGR H3  H3  H 0 1 N N N N N N 26.174 7.383  54.651 5.187  -0.788 -1.690 H3  A1CGR 24 
A1CGR H4  H4  H 0 1 N N N N N N 22.326 7.948  54.960 8.660  -1.260 -0.075 H4  A1CGR 25 
A1CGR H5  H5  H 0 1 N N N N N N 22.634 7.392  56.640 7.737  -0.500 1.257  H5  A1CGR 26 
A1CGR H6  H6  H 0 1 N N N N N N 27.142 0.576  59.468 -1.696 1.764  -1.742 H6  A1CGR 27 
A1CGR H7  H7  H 0 1 N N N N N N 25.223 -0.948 59.642 -3.903 0.699  -1.980 H7  A1CGR 28 
A1CGR H8  H8  H 0 1 N N N N N N 21.897 -0.194 62.056 -6.573 1.304  -0.273 H8  A1CGR 29 
A1CGR H9  H9  H 0 1 N N N N N N 21.170 1.112  61.060 -7.686 0.035  0.292  H9  A1CGR 30 
A1CGR H10 H10 H 0 1 N N N N N N 20.436 -0.527 61.066 -6.466 0.708  1.401  H10 A1CGR 31 
A1CGR H11 H11 H 0 1 N N N N N N 28.059 2.693  59.354 -0.036 2.655  -0.211 H11 A1CGR 32 
A1CGR H12 H12 H 0 1 N N N N N N 27.219 3.992  60.267 0.069  2.064  1.465  H12 A1CGR 33 
A1CGR H13 H13 H 0 1 N N N N N N 27.226 3.620  57.326 0.720  -0.065 -0.274 H13 A1CGR 34 
A1CGR H14 H14 H 0 1 N N N N N N 26.827 5.427  56.172 2.977  -0.568 -0.592 H14 A1CGR 35 
A1CGR H15 H15 H 0 1 N N N N N N 26.969 7.978  56.927 4.891  0.989  0.783  H15 A1CGR 36 
A1CGR H16 H16 H 0 1 N N N N N N 25.356 7.558  57.596 4.786  1.581  -0.892 H16 A1CGR 37 
A1CGR H17 H17 H 0 1 N N N N N N 24.005 6.630  54.151 7.409  -0.162 -1.730 H17 A1CGR 38 
A1CGR H18 H18 H 0 1 N N N N N N 24.132 5.899  55.787 7.101  1.015  -0.415 H18 A1CGR 39 
A1CGR H19 H19 H 0 1 N N N N N N 25.698 9.704  55.893 5.184  -1.223 1.303  H19 A1CGR 40 
A1CGR H20 H20 H 0 1 N N N N N N 24.889 9.353  54.328 4.751  -2.363 -0.008 H20 A1CGR 41 
# 
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 
A1CGR C16 C15 SING N N 1  
A1CGR C16 C17 SING N N 2  
A1CGR C19 C15 SING N N 3  
A1CGR C19 O18 SING N N 4  
A1CGR C15 C14 SING N N 5  
A1CGR C17 O18 SING N N 6  
A1CGR C14 N13 SING N N 7  
A1CGR N13 C11 SING N N 8  
A1CGR C11 N10 SING N N 9  
A1CGR C11 O12 DOUB N N 10 
A1CGR N10 C9  SING N N 11 
A1CGR O4  S2  DOUB N N 12 
A1CGR C9  C8  SING N N 13 
A1CGR C20 C8  DOUB Y N 14 
A1CGR C20 C21 SING Y N 15 
A1CGR C8  C7  SING Y N 16 
A1CGR C21 C5  DOUB Y N 17 
A1CGR S2  C5  SING N N 18 
A1CGR S2  O3  DOUB N N 19 
A1CGR S2  C1  SING N N 20 
A1CGR C7  C6  DOUB Y N 21 
A1CGR C5  C6  SING Y N 22 
A1CGR C6  H1  SING N N 23 
A1CGR C7  H2  SING N N 24 
A1CGR C15 H3  SING N N 25 
A1CGR C17 H4  SING N N 26 
A1CGR C17 H5  SING N N 27 
A1CGR C20 H6  SING N N 28 
A1CGR C21 H7  SING N N 29 
A1CGR C1  H8  SING N N 30 
A1CGR C1  H9  SING N N 31 
A1CGR C1  H10 SING N N 32 
A1CGR C9  H11 SING N N 33 
A1CGR C9  H12 SING N N 34 
A1CGR N10 H13 SING N N 35 
A1CGR N13 H14 SING N N 36 
A1CGR C14 H15 SING N N 37 
A1CGR C14 H16 SING N N 38 
A1CGR C16 H17 SING N N 39 
A1CGR C16 H18 SING N N 40 
A1CGR C19 H19 SING N N 41 
A1CGR C19 H20 SING N N 42 
# 
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 
A1CGR SMILES           ACDLabs              14.52   "O=C(NCC1CCOC1)NCc1ccc(cc1)S(C)(=O)=O"                                                                                           
A1CGR InChI            InChI                1.06    "InChI=1S/C14H20N2O4S/c1-21(18,19)13-4-2-11(3-5-13)8-15-14(17)16-9-12-6-7-20-10-12/h2-5,12H,6-10H2,1H3,(H2,15,16,17)/t12-/m1/s1" 
A1CGR InChIKey         InChI                1.06    KXBPKQJBIPGTRF-GFCCVEGCSA-N                                                                                                      
A1CGR SMILES_CANONICAL CACTVS               3.385   "C[S](=O)(=O)c1ccc(CNC(=O)NC[C@H]2CCOC2)cc1"                                                                                     
A1CGR SMILES           CACTVS               3.385   "C[S](=O)(=O)c1ccc(CNC(=O)NC[CH]2CCOC2)cc1"                                                                                      
A1CGR SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1ccc(cc1)CNC(=O)NC[C@H]2CCOC2"                                                                                       
A1CGR SMILES           "OpenEye OEToolkits" 3.1.0.0 "CS(=O)(=O)c1ccc(cc1)CNC(=O)NCC2CCOC2"                                                                                           
# 
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 
A1CGR "SYSTEMATIC NAME" ACDLabs              14.52   "N-{[4-(methanesulfonyl)phenyl]methyl}-N'-{[(3R)-oxolan-3-yl]methyl}urea" 
A1CGR "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(4-methylsulfonylphenyl)methyl]-3-[[(3~{R})-oxolan-3-yl]methyl]urea"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CGR "Create component" 2025-06-13 RCSB 
A1CGR "Initial release"  2025-11-05 RCSB 
# 
