data_7IA
# 
_chem_comp.id                                    7IA 
_chem_comp.name                                  "[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 N2 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-16 
_chem_comp.pdbx_modified_date                    2017-03-24 
_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                        262.284 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7IA 
_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        5FZG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
7IA C   C   C 0 1 N N N 87.109 87.275 16.501 -2.464 0.904  -0.002 C   7IA 1  
7IA N   N   N 0 1 N N N 85.206 90.028 14.173 -0.419 -2.584 -0.003 N   7IA 2  
7IA O   O   O 0 1 N N N 89.125 86.320 15.702 -4.812 0.717  0.006  O   7IA 3  
7IA S   S   S 0 1 N N N 86.083 88.753 16.338 -2.538 -0.905 0.001  S   7IA 4  
7IA C1  C1  C 0 1 N N N 88.513 87.450 15.984 -3.863 1.464  0.001  C1  7IA 5  
7IA N1  N1  N 0 1 N N N 86.627 88.187 13.796 0.059  -0.297 -0.008 N1  7IA 6  
7IA O1  O1  O 0 1 N N N 89.015 88.544 15.822 -4.054 2.793  -0.000 O1  7IA 7  
7IA C2  C2  C 0 1 N N N 85.988 88.992 14.604 -0.817 -1.281 -0.004 C2  7IA 8  
7IA O2  O2  O 0 1 N N N 84.306 91.251 12.493 1.260  -4.057 -0.000 O2  7IA 9  
7IA C3  C3  C 0 1 N N N 85.030 90.300 12.828 0.895  -2.892 -0.001 C3  7IA 10 
7IA C4  C4  C 0 1 N N N 85.712 89.425 11.939 1.834  -1.850 0.000  C4  7IA 11 
7IA C5  C5  C 0 1 N N N 86.480 88.399 12.441 1.376  -0.540 -0.001 C5  7IA 12 
7IA C6  C6  C 0 1 Y N N 87.171 87.444 11.562 2.340  0.585  -0.000 C6  7IA 13 
7IA C7  C7  C 0 1 Y N N 88.252 86.698 12.025 1.880  1.901  -0.001 C7  7IA 14 
7IA C8  C8  C 0 1 Y N N 88.877 85.783 11.204 2.783  2.945  -0.001 C8  7IA 15 
7IA C9  C9  C 0 1 Y N N 88.445 85.596 9.906  4.142  2.687  0.001  C9  7IA 16 
7IA C10 C10 C 0 1 Y N N 87.383 86.337 9.434  4.604  1.384  0.002  C10 7IA 17 
7IA C11 C11 C 0 1 Y N N 86.745 87.252 10.247 3.711  0.332  0.007  C11 7IA 18 
7IA H   H   H 0 1 N N N 86.632 86.458 15.940 -1.933 1.247  0.886  H   7IA 19 
7IA HA  HA  H 0 1 N N N 87.163 87.006 17.566 -1.938 1.244  -0.894 HA  7IA 20 
7IA HN  HN  H 0 1 N N N 84.748 90.605 14.849 -1.082 -3.292 0.001  HN  7IA 21 
7IA HO1 HO1 H 0 1 N N N 89.891 88.442 15.470 -4.969 3.105  0.002  HO1 7IA 22 
7IA H4  H4  H 0 1 N N N 85.628 89.565 10.871 2.893  -2.063 0.002  H4  7IA 23 
7IA H7  H7  H 0 1 N N N 88.604 86.837 13.036 0.819  2.103  -0.003 H7  7IA 24 
7IA H8  H8  H 0 1 N N N 89.711 85.208 11.579 2.427  3.965  -0.002 H8  7IA 25 
7IA H9  H9  H 0 1 N N N 88.934 84.876 9.267  4.844  3.507  0.001  H9  7IA 26 
7IA H10 H10 H 0 1 N N N 87.046 86.200 8.417  5.667  1.189  0.003  H10 7IA 27 
7IA H11 H11 H 0 1 N N N 85.912 87.822 9.863  4.074  -0.686 0.008  H11 7IA 28 
# 
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 
7IA C1  C   SING N N 1  
7IA S   C   SING N N 2  
7IA C   H   SING N N 3  
7IA C   HA  SING N N 4  
7IA C3  N   SING N N 5  
7IA N   C2  SING N N 6  
7IA N   HN  SING N N 7  
7IA O   C1  DOUB N N 8  
7IA C2  S   SING N N 9  
7IA O1  C1  SING N N 10 
7IA C5  N1  SING N N 11 
7IA N1  C2  DOUB N N 12 
7IA O1  HO1 SING N N 13 
7IA O2  C3  DOUB N N 14 
7IA C4  C3  SING N N 15 
7IA C4  C5  DOUB N N 16 
7IA C4  H4  SING N N 17 
7IA C6  C5  SING N N 18 
7IA C11 C6  DOUB Y N 19 
7IA C6  C7  SING Y N 20 
7IA C8  C7  DOUB Y N 21 
7IA C7  H7  SING N N 22 
7IA C9  C8  SING Y N 23 
7IA C8  H8  SING N N 24 
7IA C10 C9  DOUB Y N 25 
7IA C9  H9  SING N N 26 
7IA C10 C11 SING Y N 27 
7IA C10 H10 SING N N 28 
7IA C11 H11 SING N N 29 
# 
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 
7IA SMILES           ACDLabs              12.01 "C(SC=1NC(=O)C=C(N=1)c2ccccc2)C(=O)O"                                                                     
7IA InChI            InChI                1.03  "InChI=1S/C12H10N2O3S/c15-10-6-9(8-4-2-1-3-5-8)13-12(14-10)18-7-11(16)17/h1-6H,7H2,(H,16,17)(H,13,14,15)" 
7IA InChIKey         InChI                1.03  NVFIGQYDZXKAEK-UHFFFAOYSA-N                                                                               
7IA SMILES_CANONICAL CACTVS               3.385 "OC(=O)CSC1=NC(=CC(=O)N1)c2ccccc2"                                                                        
7IA SMILES           CACTVS               3.385 "OC(=O)CSC1=NC(=CC(=O)N1)c2ccccc2"                                                                        
7IA SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)NC(=N2)SCC(=O)O"                                                                      
7IA SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C2=CC(=O)NC(=N2)SCC(=O)O"                                                                      
# 
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 
7IA "SYSTEMATIC NAME" ACDLabs              12.01 "[(6-oxo-4-phenyl-1,6-dihydropyrimidin-2-yl)sulfanyl]acetic acid"       
7IA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(6-oxidanylidene-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]ethanoic 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 
7IA "Create component" 2016-03-16 EBI  
7IA "Initial release"  2017-03-29 RCSB 
# 
