data_O7O
# 
_chem_comp.id                                    O7O 
_chem_comp.name                                  "2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 Cl N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-08-30 
_chem_comp.pdbx_modified_date                    2023-07-07 
_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                        349.835 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     O7O 
_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        8ATY 
_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 
O7O N1  N1  N  0 1 Y N N 2.901  41.652 72.460 0.363  0.084  -0.106 N1  O7O 1  
O7O C2  C1  C  0 1 N N N 0.843  40.145 73.833 4.253  -0.825 0.202  C2  O7O 2  
O7O C4  C2  C  0 1 Y N N 3.824  42.437 71.904 -0.319 1.221  -0.202 C4  O7O 3  
O7O C5  C3  C  0 1 Y N N 5.241  44.441 72.500 -2.380 -0.011 -0.426 C5  O7O 4  
O7O C6  C4  C  0 1 Y N N 6.605  44.134 72.536 -3.708 -0.112 -0.010 C6  O7O 5  
O7O O1  O1  O  0 1 N N N -1.392 40.867 73.404 6.521  -1.779 0.400  O1  O7O 6  
O7O C3  C5  C  0 1 N N N -0.227 41.147 73.492 5.199  -1.992 0.317  C3  O7O 7  
O7O O   O2  O  0 1 N N N 0.245  42.342 73.241 4.766  -3.121 0.335  O   O7O 8  
O7O S   S1  S  0 1 N N N 1.360  39.446 72.210 2.551  -1.434 0.110  S   O7O 9  
O7O C1  C6  C  0 1 Y N N 2.512  40.632 71.668 1.685  0.096  -0.015 C1  O7O 10 
O7O N   N2  N  0 1 Y N N 2.935  40.317 70.442 2.373  1.229  -0.016 N   O7O 11 
O7O C15 C7  C  0 1 Y N N 4.343  42.231 70.619 0.376  2.431  -0.206 C15 O7O 12 
O7O C   C8  C  0 1 Y N N 3.822  41.152 69.957 1.756  2.399  -0.109 C   O7O 13 
O7O CL  CL1 CL 0 0 N N N 4.269  40.878 68.297 2.670  3.875  -0.108 CL  O7O 14 
O7O N2  N3  N  0 1 N N N 4.437  43.381 72.646 -1.702 1.205  -0.298 N2  O7O 15 
O7O C14 C9  C  0 1 Y N N 4.786  45.696 72.113 -1.727 -1.111 -0.960 C14 O7O 16 
O7O C13 C10 C  0 1 Y N N 5.707  46.672 71.802 -2.397 -2.313 -1.079 C13 O7O 17 
O7O C12 C11 C  0 1 Y N N 7.056  46.396 71.857 -3.710 -2.411 -0.669 C12 O7O 18 
O7O C11 C12 C  0 1 Y N N 7.522  45.132 72.200 -4.373 -1.309 -0.140 C11 O7O 19 
O7O C10 C13 C  0 1 N N N 9.008  44.867 72.218 -5.809 -1.489 0.277  C10 O7O 20 
O7O C9  C14 C  0 1 N N N 9.333  43.396 72.017 -6.243 -0.359 1.208  C9  O7O 21 
O7O C8  C15 C  0 1 N N N 8.563  42.566 72.991 -5.883 0.977  0.548  C8  O7O 22 
O7O C7  C16 C  0 1 N N N 7.061  42.726 72.836 -4.356 1.116  0.575  C7  O7O 23 
O7O H1  H1  H  0 1 N N N 0.442  39.356 74.486 4.362  -0.182 1.075  H1  O7O 24 
O7O H2  H2  H  0 1 N N N 1.691  40.637 74.332 4.485  -0.257 -0.699 H2  O7O 25 
O7O H3  H3  H  0 1 N N N -1.883 41.634 73.132 7.088  -2.559 0.472  H3  O7O 26 
O7O H4  H4  H  0 1 N N N 5.095  42.873 70.185 -0.150 3.371  -0.283 H4  O7O 27 
O7O H5  H5  H  0 1 N N N 4.223  43.246 73.613 -2.200 2.037  -0.276 H5  O7O 28 
O7O H6  H6  H  0 1 N N N 3.727  45.903 72.057 -0.699 -1.028 -1.282 H6  O7O 29 
O7O H7  H7  H  0 1 N N N 5.371  47.657 71.514 -1.891 -3.176 -1.488 H7  O7O 30 
O7O H8  H8  H  0 1 N N N 7.766  47.178 71.629 -4.231 -3.352 -0.765 H8  O7O 31 
O7O H9  H9  H  0 1 N N N 9.413  45.190 73.188 -6.444 -1.489 -0.609 H9  O7O 32 
O7O H10 H10 H  0 1 N N N 9.481  45.447 71.412 -5.916 -2.442 0.795  H10 O7O 33 
O7O H11 H11 H  0 1 N N N 9.063  43.100 70.993 -7.320 -0.410 1.370  H11 O7O 34 
O7O H12 H12 H  0 1 N N N 10.410 43.236 72.173 -5.723 -0.449 2.162  H12 O7O 35 
O7O H13 H13 H  0 1 N N N 8.823  41.508 72.835 -6.251 0.990  -0.478 H13 O7O 36 
O7O H14 H14 H  0 1 N N N 8.846  42.866 74.011 -6.333 1.797  1.109  H14 O7O 37 
O7O H15 H15 H  0 1 N N N 6.583  42.403 73.773 -4.010 1.251  1.600  H15 O7O 38 
O7O H16 H16 H  0 1 N N N 6.730  42.076 72.013 -4.073 1.987  -0.017 H16 O7O 39 
# 
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 
O7O CL  C   SING N N 1  
O7O C   N   DOUB Y N 2  
O7O C   C15 SING Y N 3  
O7O N   C1  SING Y N 4  
O7O C15 C4  DOUB Y N 5  
O7O C1  S   SING N N 6  
O7O C1  N1  DOUB Y N 7  
O7O C13 C12 DOUB Y N 8  
O7O C13 C14 SING Y N 9  
O7O C12 C11 SING Y N 10 
O7O C4  N1  SING Y N 11 
O7O C4  N2  SING N N 12 
O7O C9  C10 SING N N 13 
O7O C9  C8  SING N N 14 
O7O C14 C5  DOUB Y N 15 
O7O C11 C10 SING N N 16 
O7O C11 C6  DOUB Y N 17 
O7O S   C2  SING N N 18 
O7O C5  C6  SING Y N 19 
O7O C5  N2  SING N N 20 
O7O C6  C7  SING N N 21 
O7O C7  C8  SING N N 22 
O7O O   C3  DOUB N N 23 
O7O O1  C3  SING N N 24 
O7O C3  C2  SING N N 25 
O7O C2  H1  SING N N 26 
O7O C2  H2  SING N N 27 
O7O O1  H3  SING N N 28 
O7O C15 H4  SING N N 29 
O7O N2  H5  SING N N 30 
O7O C14 H6  SING N N 31 
O7O C13 H7  SING N N 32 
O7O C12 H8  SING N N 33 
O7O C10 H9  SING N N 34 
O7O C10 H10 SING N N 35 
O7O C9  H11 SING N N 36 
O7O C9  H12 SING N N 37 
O7O C8  H13 SING N N 38 
O7O C8  H14 SING N N 39 
O7O C7  H15 SING N N 40 
O7O C7  H16 SING N N 41 
# 
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 
O7O InChI            InChI                1.06    "InChI=1S/C16H16ClN3O2S/c17-13-8-14(20-16(19-13)23-9-15(21)22)18-12-7-3-5-10-4-1-2-6-11(10)12/h3,5,7-8H,1-2,4,6,9H2,(H,21,22)(H,18,19,20)" 
O7O InChIKey         InChI                1.06    BPCUCWYWVVQEIW-UHFFFAOYSA-N                                                                                                                
O7O SMILES_CANONICAL CACTVS               3.385   "OC(=O)CSc1nc(Cl)cc(Nc2cccc3CCCCc23)n1"                                                                                                    
O7O SMILES           CACTVS               3.385   "OC(=O)CSc1nc(Cl)cc(Nc2cccc3CCCCc23)n1"                                                                                                    
O7O SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)Nc3cc(nc(n3)SCC(=O)O)Cl)CCCC2"                                                                                                
O7O SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(c(c1)Nc3cc(nc(n3)SCC(=O)O)Cl)CCCC2"                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           O7O 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "2-[4-chloranyl-6-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]sulfanylethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
O7O "Create component" 2022-08-30 PDBE 
O7O "Initial release"  2023-07-12 RCSB 
# 
