data_0OX
# 
_chem_comp.id                                    0OX 
_chem_comp.name                                  "4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-04 
_chem_comp.pdbx_modified_date                    2013-03-29 
_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                        222.244 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0OX 
_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        4EEQ 
_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 
0OX C2  C2  C 0 1 N N N 18.665 31.545 49.599 3.618  0.743  -0.031 C2  0OX 1  
0OX C4  C4  C 0 1 Y N N 18.976 32.670 50.531 2.221  0.278  -0.043 C4  0OX 2  
0OX C5  C5  C 0 1 Y N N 20.326 33.040 50.803 1.163  1.182  -0.187 C5  0OX 3  
0OX C10 C10 C 0 1 N N N 21.567 37.353 52.187 -3.865 -0.568 -0.956 C10 0OX 4  
0OX C11 C11 C 0 1 N N N 22.714 38.166 52.850 -5.021 0.352  -0.515 C11 0OX 5  
0OX C12 C12 C 0 1 N N N 22.507 38.014 54.379 -4.595 0.986  0.821  C12 0OX 6  
0OX C13 C13 C 0 1 N N N 21.421 36.957 54.588 -3.194 0.428  1.145  C13 0OX 7  
0OX N1  N1  N 0 1 N N N 19.657 30.734 49.163 3.898  2.040  -0.269 N1  0OX 8  
0OX O3  O3  O 0 1 N N N 17.518 31.347 49.212 4.518  -0.041 0.200  O3  0OX 9  
0OX N6  N6  N 0 1 Y N N 20.587 34.055 51.641 -0.076 0.724  -0.193 N6  0OX 10 
0OX C7  C7  C 0 1 Y N N 19.598 34.746 52.243 -0.329 -0.571 -0.067 C7  0OX 11 
0OX O8  O8  O 0 1 N N N 19.887 35.780 53.091 -1.614 -0.992 -0.080 O8  0OX 12 
0OX C9  C9  C 0 1 N N N 21.250 36.243 53.230 -2.623 0.009  -0.232 C9  0OX 13 
0OX N14 N14 N 0 1 Y N N 18.305 34.440 52.023 0.636  -1.465 0.072  N14 0OX 14 
0OX C15 C15 C 0 1 Y N N 17.945 33.438 51.198 1.911  -1.093 0.084  C15 0OX 15 
0OX N16 N16 N 0 1 N N N 16.596 33.164 51.001 2.914  -2.029 0.223  N16 0OX 16 
0OX H1  H1  H 0 1 N N N 21.138 32.504 50.335 1.357  2.239  -0.291 H1  0OX 17 
0OX H2  H2  H 0 1 N N N 20.687 37.989 52.011 -4.050 -1.594 -0.636 H2  0OX 18 
0OX H3  H3  H 0 1 N N N 21.898 36.913 51.235 -3.732 -0.523 -2.037 H3  0OX 19 
0OX H4  H4  H 0 1 N N N 23.693 37.761 52.553 -5.185 1.130  -1.262 H4  0OX 20 
0OX H5  H5  H 0 1 N N N 22.652 39.225 52.558 -5.932 -0.231 -0.378 H5  0OX 21 
0OX H6  H6  H 0 1 N N N 23.444 37.690 54.855 -4.551 2.070  0.723  H6  0OX 22 
0OX H7  H7  H 0 1 N N N 22.187 38.973 54.813 -5.298 0.709  1.606  H7  0OX 23 
0OX H8  H8  H 0 1 N N N 20.477 37.434 54.890 -2.571 1.199  1.598  H8  0OX 24 
0OX H9  H9  H 0 1 N N N 21.732 36.238 55.361 -3.271 -0.435 1.807  H9  0OX 25 
0OX H10 H10 H 0 1 N N N 19.450 29.985 48.534 3.180  2.667  -0.449 H10 0OX 26 
0OX H11 H11 H 0 1 N N N 20.597 30.884 49.470 4.819  2.346  -0.261 H11 0OX 27 
0OX H12 H12 H 0 1 N N N 21.972 35.419 53.138 -2.230 0.873  -0.769 H12 0OX 28 
0OX H13 H13 H 0 1 N N N 16.044 33.799 51.542 3.836  -1.742 0.313  H13 0OX 29 
0OX H14 H14 H 0 1 N N N 16.373 33.270 50.032 2.698  -2.975 0.231  H14 0OX 30 
# 
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 
0OX N1  C2  SING N N 1  
0OX O3  C2  DOUB N N 2  
0OX C2  C4  SING N N 3  
0OX C4  C5  DOUB Y N 4  
0OX C4  C15 SING Y N 5  
0OX C5  N6  SING Y N 6  
0OX N16 C15 SING N N 7  
0OX C15 N14 DOUB Y N 8  
0OX N6  C7  DOUB Y N 9  
0OX N14 C7  SING Y N 10 
0OX C10 C11 SING N N 11 
0OX C10 C9  SING N N 12 
0OX C7  O8  SING N N 13 
0OX C11 C12 SING N N 14 
0OX O8  C9  SING N N 15 
0OX C9  C13 SING N N 16 
0OX C12 C13 SING N N 17 
0OX C5  H1  SING N N 18 
0OX C10 H2  SING N N 19 
0OX C10 H3  SING N N 20 
0OX C11 H4  SING N N 21 
0OX C11 H5  SING N N 22 
0OX C12 H6  SING N N 23 
0OX C12 H7  SING N N 24 
0OX C13 H8  SING N N 25 
0OX C13 H9  SING N N 26 
0OX N1  H10 SING N N 27 
0OX N1  H11 SING N N 28 
0OX C9  H12 SING N N 29 
0OX N16 H13 SING N N 30 
0OX N16 H14 SING N N 31 
# 
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 
0OX SMILES           ACDLabs              12.01 "O=C(c2cnc(OC1CCCC1)nc2N)N"                                                                           
0OX InChI            InChI                1.03  "InChI=1S/C10H14N4O2/c11-8-7(9(12)15)5-13-10(14-8)16-6-3-1-2-4-6/h5-6H,1-4H2,(H2,12,15)(H2,11,13,14)" 
0OX InChIKey         InChI                1.03  YTVJKSRJMDSHEP-UHFFFAOYSA-N                                                                           
0OX SMILES_CANONICAL CACTVS               3.370 "NC(=O)c1cnc(OC2CCCC2)nc1N"                                                                           
0OX SMILES           CACTVS               3.370 "NC(=O)c1cnc(OC2CCCC2)nc1N"                                                                           
0OX SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(c(nc(n1)OC2CCCC2)N)C(=O)N"                                                                       
0OX SMILES           "OpenEye OEToolkits" 1.7.6 "c1c(c(nc(n1)OC2CCCC2)N)C(=O)N"                                                                       
# 
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 
0OX "SYSTEMATIC NAME" ACDLabs              12.01 "4-amino-2-(cyclopentyloxy)pyrimidine-5-carboxamide" 
0OX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-azanyl-2-cyclopentyloxy-pyrimidine-5-carboxamide   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0OX "Create component" 2012-04-04 RCSB 
0OX "Initial release"  2013-04-03 RCSB 
# 
