data_KLO
# 
_chem_comp.id                                    KLO 
_chem_comp.name                                  "5-(phenylmethyl)pyrimidine-2,4-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-30 
_chem_comp.pdbx_modified_date                    2023-09-08 
_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                        202.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KLO 
_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        8A0T 
_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 
KLO C10 C1  C 0 1 Y N N -0.010 -7.320  -17.942 1.758  -0.085 -0.630 C10 KLO 1  
KLO C13 C2  C 0 1 Y N N -1.953 -5.424  -17.385 3.878  -0.258 1.136  C13 KLO 2  
KLO C15 C3  C 0 1 Y N N -1.306 -7.504  -18.398 2.268  1.061  -0.048 C15 KLO 3  
KLO O01 O1  O 0 1 N N N -0.439 -10.336 -16.784 -0.676 2.228  -0.338 O01 KLO 4  
KLO C02 C4  C 0 1 Y N N 0.848  -10.019 -16.362 -1.272 1.015  -0.246 C02 KLO 5  
KLO N03 N1  N 0 1 Y N N 1.350  -10.654 -15.314 -2.418 0.875  0.409  N03 KLO 6  
KLO C04 C5  C 0 1 Y N N 2.580  -10.384 -14.903 -3.003 -0.308 0.501  C04 KLO 7  
KLO O05 O2  O 0 1 N N N 3.062  -11.066 -13.795 -4.172 -0.416 1.177  O05 KLO 8  
KLO N06 N2  N 0 1 Y N N 3.338  -9.477  -15.488 -2.476 -1.388 -0.051 N06 KLO 9  
KLO C07 C6  C 0 1 Y N N 2.886  -8.813  -16.559 -1.334 -1.323 -0.720 C07 KLO 10 
KLO C08 C7  C 0 1 Y N N 1.602  -9.058  -17.029 -0.693 -0.104 -0.844 C08 KLO 11 
KLO C09 C8  C 0 1 N N N 1.064  -8.336  -18.259 0.607  0.010  -1.598 C09 KLO 12 
KLO C11 C9  C 0 1 Y N N 0.324  -6.194  -17.209 2.308  -1.317 -0.329 C11 KLO 13 
KLO C12 C10 C 0 1 Y N N -0.652 -5.246  -16.936 3.368  -1.403 0.554  C12 KLO 14 
KLO C14 C11 C 0 1 Y N N -2.286 -6.561  -18.115 3.328  0.974  0.835  C14 KLO 15 
KLO H1  H1  H 0 1 N N N -2.706 -4.681  -17.168 4.706  -0.325 1.826  H1  KLO 16 
KLO H2  H2  H 0 1 N N N -1.554 -8.383  -18.975 1.839  2.023  -0.284 H2  KLO 17 
KLO H4  H4  H 0 1 N N N 3.517  -8.090  -17.055 -0.911 -2.210 -1.168 H4  KLO 18 
KLO H6  H6  H 0 1 N N N 0.643  -9.085  -18.946 0.644  0.969  -2.114 H6  KLO 19 
KLO H7  H7  H 0 1 N N N 1.900  -7.817  -18.751 0.676  -0.798 -2.326 H7  KLO 20 
KLO H8  H8  H 0 1 N N N 1.334  -6.055  -16.853 1.909  -2.212 -0.783 H8  KLO 21 
KLO H9  H9  H 0 1 N N N -0.397 -4.363  -16.370 3.797  -2.366 0.790  H9  KLO 22 
KLO H10 H10 H 0 1 N N N -3.299 -6.709  -18.459 3.727  1.869  1.289  H10 KLO 23 
KLO H11 H11 H 0 1 N N N -0.800 -11.010 -16.221 -0.057 2.417  0.381  H11 KLO 24 
KLO H3  H3  H 0 1 N N N 3.940  -10.763 -13.593 -4.957 -0.284 0.629  H3  KLO 25 
# 
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 
KLO C15 C14 DOUB Y N 1  
KLO C15 C10 SING Y N 2  
KLO C09 C10 SING N N 3  
KLO C09 C08 SING N N 4  
KLO C14 C13 SING Y N 5  
KLO C10 C11 DOUB Y N 6  
KLO C13 C12 DOUB Y N 7  
KLO C11 C12 SING Y N 8  
KLO C08 C07 DOUB Y N 9  
KLO C08 C02 SING Y N 10 
KLO O01 C02 SING N N 11 
KLO C07 N06 SING Y N 12 
KLO C02 N03 DOUB Y N 13 
KLO N06 C04 DOUB Y N 14 
KLO N03 C04 SING Y N 15 
KLO C04 O05 SING N N 16 
KLO C13 H1  SING N N 17 
KLO C15 H2  SING N N 18 
KLO C07 H4  SING N N 19 
KLO C09 H6  SING N N 20 
KLO C09 H7  SING N N 21 
KLO C11 H8  SING N N 22 
KLO C12 H9  SING N N 23 
KLO C14 H10 SING N N 24 
KLO O01 H11 SING N N 25 
KLO O05 H3  SING N N 26 
# 
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 
KLO InChI            InChI                1.06  "InChI=1S/C11H10N2O2/c14-10-9(7-12-11(15)13-10)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13,14,15)" 
KLO InChIKey         InChI                1.06  RPZOVLGFKOOIRP-UHFFFAOYSA-N                                                                  
KLO SMILES_CANONICAL CACTVS               3.385 "Oc1ncc(Cc2ccccc2)c(O)n1"                                                                    
KLO SMILES           CACTVS               3.385 "Oc1ncc(Cc2ccccc2)c(O)n1"                                                                    
KLO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cc2cnc(nc2O)O"                                                                    
KLO SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)Cc2cnc(nc2O)O"                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           KLO 
_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        "5-(phenylmethyl)pyrimidine-2,4-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KLO "Create component"  2022-05-30 PDBE 
KLO "Modify descriptor" 2022-08-22 RCSB 
KLO "Initial release"   2023-09-13 RCSB 
# 
