data_6O3
# 
_chem_comp.id                                    6O3 
_chem_comp.name                                  "{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H13 N2 O3 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-12 
_chem_comp.pdbx_modified_date                    2017-03-10 
_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                        320.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6O3 
_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        5JV2 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
6O3 OAS O1  O 0 1 N N N 5.603 74.434 25.374 0.930  -1.826 -1.286 OAS 6O3 1  
6O3 PAR P1  P 0 1 N N N 6.884 73.703 26.150 0.057  -2.430 -0.254 PAR 6O3 2  
6O3 OAT O2  O 0 1 N N N 6.919 72.168 25.515 -1.360 -2.820 -0.912 OAT 6O3 3  
6O3 OAU O3  O 0 1 N N N 8.204 74.423 26.064 0.758  -3.754 0.334  OAU 6O3 4  
6O3 CAQ C1  C 0 1 N N N 6.523 73.686 27.805 -0.208 -1.232 1.094  CAQ 6O3 5  
6O3 CAC C2  C 0 1 Y N N 5.084 73.102 28.147 -0.751 0.053  0.526  CAC 6O3 6  
6O3 C5  C3  C 0 1 Y N N 4.968 71.713 28.262 -2.170 0.319  0.409  C5  6O3 7  
6O3 C6  C4  C 0 1 Y N N 5.931 70.763 28.082 -3.282 -0.475 0.762  C6  6O3 8  
6O3 N1  N1  N 0 1 Y N N 5.687 69.375 28.204 -4.495 -0.006 0.554  N1  6O3 9  
6O3 C2  C5  C 0 1 Y N N 4.400 68.947 28.533 -4.689 1.190  0.025  C2  6O3 10 
6O3 N3  N2  N 0 1 Y N N 3.424 69.943 28.722 -3.691 1.970  -0.321 N3  6O3 11 
6O3 C4  C6  C 0 1 Y N N 3.714 71.262 28.588 -2.425 1.581  -0.150 C4  6O3 12 
6O3 SAE S1  S 0 1 Y N N 2.692 72.605 28.800 -0.906 2.389  -0.509 SAE 6O3 13 
6O3 CAD C7  C 0 1 Y N N 3.945 73.873 28.439 0.036  1.038  0.095  CAD 6O3 14 
6O3 CAJ C8  C 0 1 Y N N 3.695 75.262 28.373 1.513  0.997  0.119  CAJ 6O3 15 
6O3 CAK C9  C 0 1 Y N N 4.634 76.317 28.622 2.241  1.239  -1.047 CAK 6O3 16 
6O3 CAL C10 C 0 1 Y N N 4.328 77.680 28.482 3.620  1.199  -1.017 CAL 6O3 17 
6O3 CAM C11 C 0 1 Y N N 3.054 78.093 28.091 4.281  0.920  0.165  CAM 6O3 18 
6O3 CAP C12 C 0 1 N N N 2.772 79.476 27.969 5.787  0.878  0.190  CAP 6O3 19 
6O3 CAN C13 C 0 1 Y N N 2.099 77.096 27.817 3.566  0.680  1.325  CAN 6O3 20 
6O3 CAO C14 C 0 1 Y N N 2.412 75.724 27.949 2.187  0.721  1.310  CAO 6O3 21 
6O3 H1  H1  H 0 1 N N N 6.221 72.072 24.878 -1.984 -3.222 -0.292 H1  6O3 22 
6O3 H2  H2  H 0 1 N N N 8.098 75.220 25.557 0.930  -4.436 -0.330 H2  6O3 23 
6O3 H3  H3  H 0 1 N N N 7.277 73.070 28.317 -0.921 -1.643 1.810  H3  6O3 24 
6O3 H4  H4  H 0 1 N N N 6.576 74.718 28.181 0.738  -1.036 1.597  H4  6O3 25 
6O3 H5  H5  H 0 1 N N N 6.931 71.088 27.834 -3.140 -1.454 1.195  H5  6O3 26 
6O3 H6  H6  H 0 1 N N N 4.164 67.898 28.638 -5.700 1.536  -0.128 H6  6O3 27 
6O3 H7  H7  H 0 1 N N N 5.632 76.048 28.935 1.725  1.456  -1.971 H7  6O3 28 
6O3 H8  H8  H 0 1 N N N 5.090 78.420 28.680 4.184  1.385  -1.919 H8  6O3 29 
6O3 H9  H9  H 0 1 N N N 2.397 79.860 28.929 6.175  1.871  0.419  H9  6O3 30 
6O3 H10 H10 H 0 1 N N N 3.691 80.014 27.693 6.119  0.174  0.953  H10 6O3 31 
6O3 H11 H11 H 0 1 N N N 2.010 79.627 27.190 6.158  0.559  -0.784 H11 6O3 32 
6O3 H12 H12 H 0 1 N N N 1.108 77.385 27.500 4.089  0.466  2.246  H12 6O3 33 
6O3 H13 H13 H 0 1 N N N 1.649 74.995 27.720 1.630  0.534  2.216  H13 6O3 34 
# 
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 
6O3 OAS PAR DOUB N N 1  
6O3 OAT PAR SING N N 2  
6O3 OAU PAR SING N N 3  
6O3 PAR CAQ SING N N 4  
6O3 CAQ CAC SING N N 5  
6O3 CAN CAO DOUB Y N 6  
6O3 CAN CAM SING Y N 7  
6O3 CAO CAJ SING Y N 8  
6O3 CAP CAM SING N N 9  
6O3 C6  N1  DOUB Y N 10 
6O3 C6  C5  SING Y N 11 
6O3 CAM CAL DOUB Y N 12 
6O3 CAC C5  SING Y N 13 
6O3 CAC CAD DOUB Y N 14 
6O3 N1  C2  SING Y N 15 
6O3 C5  C4  DOUB Y N 16 
6O3 CAJ CAD SING N N 17 
6O3 CAJ CAK DOUB Y N 18 
6O3 CAD SAE SING Y N 19 
6O3 CAL CAK SING Y N 20 
6O3 C2  N3  DOUB Y N 21 
6O3 C4  N3  SING Y N 22 
6O3 C4  SAE SING Y N 23 
6O3 OAT H1  SING N N 24 
6O3 OAU H2  SING N N 25 
6O3 CAQ H3  SING N N 26 
6O3 CAQ H4  SING N N 27 
6O3 C6  H5  SING N N 28 
6O3 C2  H6  SING N N 29 
6O3 CAK H7  SING N N 30 
6O3 CAL H8  SING N N 31 
6O3 CAP H9  SING N N 32 
6O3 CAP H10 SING N N 33 
6O3 CAP H11 SING N N 34 
6O3 CAN H12 SING N N 35 
6O3 CAO H13 SING N N 36 
# 
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 
6O3 SMILES           ACDLabs              12.01 "O=P(Cc2c1c(ncnc1)sc2c3ccc(C)cc3)(O)O"                                                                               
6O3 InChI            InChI                1.03  "InChI=1S/C14H13N2O3PS/c1-9-2-4-10(5-3-9)13-12(7-20(17,18)19)11-6-15-8-16-14(11)21-13/h2-6,8H,7H2,1H3,(H2,17,18,19)" 
6O3 InChIKey         InChI                1.03  YOCFRXSVLBRCJU-UHFFFAOYSA-N                                                                                          
6O3 SMILES_CANONICAL CACTVS               3.385 "Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O"                                                                               
6O3 SMILES           CACTVS               3.385 "Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O"                                                                               
6O3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(O)O"                                                                               
6O3 SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(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 
6O3 "SYSTEMATIC NAME" ACDLabs              12.01 "{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid" 
6O3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methylphosphonic 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 
6O3 "Create component" 2016-05-12 RCSB 
6O3 "Initial release"  2017-03-15 RCSB 
# 
