data_A1IK1
# 
_chem_comp.id                                    A1IK1 
_chem_comp.name                                  "1-[(4S)-8-chloranyl-3,4-dihydro-2H-chromen-4-yl]-3-(1-phenylpyrazol-3-yl)urea" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 Cl N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-14 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        368.817 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IK1 
_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        9GGB 
_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 
A1IK1 C10  C1  C  0 1 Y N N N N N 141.457 112.160 146.416 7.823  1.048  -0.663 C10  A1IK1 1  
A1IK1 C13  C2  C  0 1 Y N N N N N 140.597 114.627 147.327 6.229  -0.168 1.248  C13  A1IK1 2  
A1IK1 C17  C3  C  0 1 N N N N N N 133.678 115.161 146.793 -3.444 -2.558 0.138  C17  A1IK1 3  
A1IK1 C20  C4  C  0 1 Y N N N N N 134.720 114.536 149.379 -4.511 0.014  0.038  C20  A1IK1 4  
A1IK1 C21  C5  C  0 1 Y N N N N N 135.313 114.072 150.578 -5.075 1.276  0.204  C21  A1IK1 5  
A1IK1 C24  C6  C  0 1 Y N N N N N 137.094 115.697 150.337 -2.910 2.275  0.009  C24  A1IK1 6  
A1IK1 C26  C7  C  0 1 Y N N N N N 135.323 115.575 148.680 -3.146 -0.108 -0.145 C26  A1IK1 7  
A1IK1 C02  C8  C  0 1 N N N N N N 135.799 117.362 145.625 -0.111 -1.024 -0.093 C02  A1IK1 8  
A1IK1 C04  C9  C  0 1 Y N N N N N 137.933 116.525 144.694 2.221  -0.570 0.072  C04  A1IK1 9  
A1IK1 C05  C10 C  0 1 Y N N N N N 138.621 116.158 143.545 2.360  0.012  -1.199 C05  A1IK1 10 
A1IK1 C06  C11 C  0 1 Y N N N N N 139.591 115.237 143.920 3.655  0.373  -1.351 C06  A1IK1 11 
A1IK1 C08  C12 C  0 1 Y N N N N N 140.275 114.207 146.050 5.679  0.232  0.037  C08  A1IK1 12 
A1IK1 C09  C13 C  0 1 Y N N N N N 140.697 112.972 145.593 6.480  0.846  -0.916 C09  A1IK1 13 
A1IK1 C11  C14 C  0 1 Y N N N N N 141.786 112.580 147.693 8.370  0.639  0.540  C11  A1IK1 14 
A1IK1 C12  C15 C  0 1 Y N N N N N 141.356 113.813 148.149 7.574  0.032  1.493  C12  A1IK1 15 
A1IK1 C16  C16 C  0 1 N N S N N N 134.710 116.085 147.393 -2.496 -1.454 -0.340 C16  A1IK1 16 
A1IK1 C18  C17 C  0 1 N N N N N N 133.575 113.837 147.502 -4.830 -2.298 -0.465 C18  A1IK1 17 
A1IK1 C23  C18 C  0 1 Y N N N N N 136.487 114.647 151.051 -4.275 2.401  0.189  C23  A1IK1 18 
A1IK1 C25  C19 C  0 1 Y N N N N N 136.511 116.157 149.156 -2.348 1.025  -0.157 C25  A1IK1 19 
A1IK1 N03  N1  N  0 1 N N N N N N 136.872 117.429 144.785 1.034  -1.077 0.617  N03  A1IK1 20 
A1IK1 N07  N2  N  0 1 Y N N N N N 139.478 115.065 145.221 4.316  0.031  -0.215 N07  A1IK1 21 
A1IK1 N14  N3  N  0 1 Y N N N N N 138.434 115.878 145.723 3.395  -0.562 0.658  N14  A1IK1 22 
A1IK1 N15  N4  N  0 1 N N N N N N 135.784 116.291 146.433 -1.252 -1.512 0.432  N15  A1IK1 23 
A1IK1 O01  O1  O  0 1 N N N N N N 134.912 118.208 145.635 -0.113 -0.537 -1.207 O01  A1IK1 24 
A1IK1 O19  O2  O  0 1 N N N N N N 133.570 113.958 148.924 -5.330 -1.070 0.068  O19  A1IK1 25 
A1IK1 CL22 CL1 CL 0 0 N N N N N N 134.564 112.750 151.500 -6.789 1.436  0.429  CL22 A1IK1 26 
A1IK1 H1   H1  H  0 1 N N N N N N 141.794 111.197 146.061 8.447  1.522  -1.406 H1   A1IK1 27 
A1IK1 H2   H2  H  0 1 N N N N N N 140.257 115.588 147.682 5.608  -0.642 1.993  H2   A1IK1 28 
A1IK1 H3   H3  H  0 1 N N N N N N 132.697 115.658 146.838 -3.075 -3.528 -0.195 H3   A1IK1 29 
A1IK1 H4   H4  H  0 1 N N N N N N 133.946 114.974 145.743 -3.507 -2.542 1.226  H4   A1IK1 30 
A1IK1 H5   H5  H  0 1 N N N N N N 138.007 116.145 150.702 -2.283 3.155  -0.002 H5   A1IK1 31 
A1IK1 H6   H6  H  0 1 N N N N N N 138.436 116.521 142.545 1.573  0.148  -1.926 H6   A1IK1 32 
A1IK1 H7   H7  H  0 1 N N N N N N 140.303 114.753 143.268 4.086  0.847  -2.221 H7   A1IK1 33 
A1IK1 H8   H8  H  0 1 N N N N N N 140.435 112.643 144.598 6.053  1.167  -1.855 H8   A1IK1 34 
A1IK1 H9   H9  H  0 1 N N N N N N 142.379 111.944 148.334 9.421  0.793  0.734  H9   A1IK1 35 
A1IK1 H10  H10 H  0 1 N N N N N N 141.612 114.140 149.146 8.002  -0.279 2.435  H10  A1IK1 36 
A1IK1 H11  H11 H  0 1 N N N N N N 134.227 117.051 147.602 -2.274 -1.600 -1.397 H11  A1IK1 37 
A1IK1 H12  H12 H  0 1 N N N N N N 132.642 113.345 147.190 -4.750 -2.222 -1.549 H12  A1IK1 38 
A1IK1 H13  H13 H  0 1 N N N N N N 134.433 113.215 147.207 -5.504 -3.113 -0.202 H13  A1IK1 39 
A1IK1 H14  H14 H  0 1 N N N N N N 136.933 114.288 151.967 -4.715 3.379  0.317  H14  A1IK1 40 
A1IK1 H15  H15 H  0 1 N N N N N N 136.974 116.963 148.606 -1.281 0.929  -0.297 H15  A1IK1 41 
A1IK1 H16  H16 H  0 1 N N N N N N 136.902 118.213 144.165 1.036  -1.466 1.506  H16  A1IK1 42 
A1IK1 H17  H17 H  0 1 N N N N N N 136.525 115.622 146.374 -1.250 -1.901 1.320  H17  A1IK1 43 
# 
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 
A1IK1 C05 C06  DOUB Y N 1  
A1IK1 C05 C04  SING Y N 2  
A1IK1 C06 N07  SING Y N 3  
A1IK1 C04 N03  SING N N 4  
A1IK1 C04 N14  DOUB Y N 5  
A1IK1 N03 C02  SING N N 6  
A1IK1 N07 N14  SING Y N 7  
A1IK1 N07 C08  SING N N 8  
A1IK1 C09 C08  DOUB Y N 9  
A1IK1 C09 C10  SING Y N 10 
A1IK1 C02 O01  DOUB N N 11 
A1IK1 C02 N15  SING N N 12 
A1IK1 C08 C13  SING Y N 13 
A1IK1 C10 C11  DOUB Y N 14 
A1IK1 N15 C16  SING N N 15 
A1IK1 C17 C16  SING N N 16 
A1IK1 C17 C18  SING N N 17 
A1IK1 C13 C12  DOUB Y N 18 
A1IK1 C16 C26  SING N N 19 
A1IK1 C18 O19  SING N N 20 
A1IK1 C11 C12  SING Y N 21 
A1IK1 C26 C25  SING Y N 22 
A1IK1 C26 C20  DOUB Y N 23 
A1IK1 O19 C20  SING N N 24 
A1IK1 C25 C24  DOUB Y N 25 
A1IK1 C20 C21  SING Y N 26 
A1IK1 C24 C23  SING Y N 27 
A1IK1 C21 C23  DOUB Y N 28 
A1IK1 C21 CL22 SING N N 29 
A1IK1 C10 H1   SING N N 30 
A1IK1 C13 H2   SING N N 31 
A1IK1 C17 H3   SING N N 32 
A1IK1 C17 H4   SING N N 33 
A1IK1 C24 H5   SING N N 34 
A1IK1 C05 H6   SING N N 35 
A1IK1 C06 H7   SING N N 36 
A1IK1 C09 H8   SING N N 37 
A1IK1 C11 H9   SING N N 38 
A1IK1 C12 H10  SING N N 39 
A1IK1 C16 H11  SING N N 40 
A1IK1 C18 H12  SING N N 41 
A1IK1 C18 H13  SING N N 42 
A1IK1 C23 H14  SING N N 43 
A1IK1 C25 H15  SING N N 44 
A1IK1 N03 H16  SING N N 45 
A1IK1 N15 H17  SING N N 46 
# 
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 
A1IK1 InChI            InChI                1.06  "InChI=1S/C19H17ClN4O2/c20-15-8-4-7-14-16(10-12-26-18(14)15)21-19(25)22-17-9-11-24(23-17)13-5-2-1-3-6-13/h1-9,11,16H,10,12H2,(H2,21,22,23,25)/t16-/m0/s1" 
A1IK1 InChIKey         InChI                1.06  BSTIDGXIEVTIMB-INIZCTEOSA-N                                                                                                                               
A1IK1 SMILES_CANONICAL CACTVS               3.385 "Clc1cccc2[C@H](CCOc12)NC(=O)Nc3ccn(n3)c4ccccc4"                                                                                                          
A1IK1 SMILES           CACTVS               3.385 "Clc1cccc2[CH](CCOc12)NC(=O)Nc3ccn(n3)c4ccccc4"                                                                                                           
A1IK1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2ccc(n2)NC(=O)N[C@H]3CCOc4c3cccc4Cl"                                                                                                          
A1IK1 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)n2ccc(n2)NC(=O)NC3CCOc4c3cccc4Cl"                                                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1IK1 
_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        "1-[(4~{S})-8-chloranyl-3,4-dihydro-2~{H}-chromen-4-yl]-3-(1-phenylpyrazol-3-yl)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 
A1IK1 "Create component"   2024-08-14 PDBE 
A1IK1 "Modify coordinates" 2025-02-05 PDBE 
A1IK1 "Initial release"    2025-04-16 RCSB 
# 
