data_GWY
# 
_chem_comp.id                                    GWY 
_chem_comp.name                                  "5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-amine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H14 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-06-01 
_chem_comp.pdbx_modified_date                    2018-07-13 
_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                        227.691 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GWY 
_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        5QID 
_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 
GWY N1  N1  N  0 1 Y N N 36.399 10.972 16.566 1.850  -1.671 -0.013 N1  GWY 1  
GWY C4  C1  C  0 1 N N N 32.798 6.693  20.887 -4.603 -0.247 -0.480 C4  GWY 2  
GWY C5  C2  C  0 1 N N N 34.940 7.571  20.717 -2.636 0.950  -0.013 C5  GWY 3  
GWY C6  C3  C  0 1 Y N N 35.314 10.316 17.156 1.331  -0.465 0.200  C6  GWY 4  
GWY C7  C4  C  0 1 Y N N 36.373 11.227 15.229 3.068  -1.803 -0.499 C7  GWY 5  
GWY C8  C5  C  0 1 Y N N 34.267 10.265 14.943 3.370  0.475  -0.610 C8  GWY 6  
GWY CL  CL1 CL 0 0 N N N 32.682 9.166  16.782 1.469  2.261  0.155  CL  GWY 7  
GWY C9  C6  C  0 1 Y N N 34.172 9.946  16.326 2.098  0.663  -0.102 C9  GWY 8  
GWY N2  N2  N  0 1 Y N N 35.348 10.889 14.373 3.817  -0.759 -0.793 N2  GWY 9  
GWY N   N3  N  0 1 N N N 35.490 10.036 18.559 0.050  -0.330 0.711  N   GWY 10 
GWY C   C7  C  0 1 N N N 36.865 9.831  19.121 -0.045 -0.916 2.054  C   GWY 11 
GWY C1  C8  C  0 1 N N N 34.389 9.782  19.494 -0.943 -0.923 -0.194 C1  GWY 12 
GWY C2  C9  C  0 1 N N S 34.062 8.285  19.659 -2.350 -0.540 0.271  C2  GWY 13 
GWY O   O1  O  0 1 N N N 34.132 6.598  21.334 -3.987 1.050  -0.479 O   GWY 14 
GWY C3  C10 C  0 1 N N N 32.665 8.038  20.185 -3.429 -1.253 -0.589 C3  GWY 15 
GWY H1  H1  H  0 1 N N N 32.107 6.642  21.742 -5.152 -0.406 0.448  H1  GWY 16 
GWY H2  H2  H  0 1 N N N 32.574 5.876  20.186 -5.271 -0.349 -1.336 H2  GWY 17 
GWY H3  H3  H  0 1 N N N 35.803 7.092  20.231 -2.517 1.530  0.902  H3  GWY 18 
GWY H4  H4  H  0 1 N N N 35.295 8.296  21.464 -1.953 1.320  -0.777 H4  GWY 19 
GWY H5  H5  H  0 1 N N N 37.226 11.736 14.805 3.463  -2.795 -0.661 H5  GWY 20 
GWY H6  H6  H  0 1 N N N 33.438 10.000 14.303 3.992  1.324  -0.854 H6  GWY 21 
GWY H7  H7  H  0 1 N N N 36.794 9.630  20.200 0.725  -0.486 2.694  H7  GWY 22 
GWY H8  H8  H  0 1 N N N 37.342 8.976  18.620 -1.028 -0.703 2.475  H8  GWY 23 
GWY H9  H9  H  0 1 N N N 37.467 10.736 18.955 0.097  -1.995 1.990  H9  GWY 24 
GWY H10 H10 H  0 1 N N N 34.665 10.189 20.478 -0.781 -0.550 -1.206 H10 GWY 25 
GWY H11 H11 H  0 1 N N N 33.490 10.297 19.123 -0.840 -2.008 -0.186 H11 GWY 26 
GWY H12 H12 H  0 1 N N N 34.185 7.780  18.690 -2.483 -0.770 1.328  H12 GWY 27 
GWY H13 H13 H  0 1 N N N 32.363 8.825  20.892 -3.698 -2.219 -0.161 H13 GWY 28 
GWY H14 H14 H  0 1 N N N 31.936 7.985  19.363 -3.099 -1.361 -1.623 H14 GWY 29 
# 
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 
GWY N2 C8  DOUB Y N 1  
GWY N2 C7  SING Y N 2  
GWY C8 C9  SING Y N 3  
GWY C7 N1  DOUB Y N 4  
GWY C9 CL  SING N N 5  
GWY C9 C6  DOUB Y N 6  
GWY N1 C6  SING Y N 7  
GWY C6 N   SING N N 8  
GWY N  C   SING N N 9  
GWY N  C1  SING N N 10 
GWY C1 C2  SING N N 11 
GWY C2 C3  SING N N 12 
GWY C2 C5  SING N N 13 
GWY C3 C4  SING N N 14 
GWY C5 O   SING N N 15 
GWY C4 O   SING N N 16 
GWY C4 H1  SING N N 17 
GWY C4 H2  SING N N 18 
GWY C5 H3  SING N N 19 
GWY C5 H4  SING N N 20 
GWY C7 H5  SING N N 21 
GWY C8 H6  SING N N 22 
GWY C  H7  SING N N 23 
GWY C  H8  SING N N 24 
GWY C  H9  SING N N 25 
GWY C1 H10 SING N N 26 
GWY C1 H11 SING N N 27 
GWY C2 H12 SING N N 28 
GWY C3 H13 SING N N 29 
GWY C3 H14 SING N N 30 
# 
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 
GWY InChI            InChI                1.03  "InChI=1S/C10H14ClN3O/c1-14(5-8-2-3-15-6-8)10-9(11)4-12-7-13-10/h4,7-8H,2-3,5-6H2,1H3/t8-/m0/s1" 
GWY InChIKey         InChI                1.03  OYKZBUOZAYBEHE-QMMMGPOBSA-N                                                                      
GWY SMILES_CANONICAL CACTVS               3.385 "CN(C[C@@H]1CCOC1)c2ncncc2Cl"                                                                    
GWY SMILES           CACTVS               3.385 "CN(C[CH]1CCOC1)c2ncncc2Cl"                                                                      
GWY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN(C[C@@H]1CCOC1)c2c(cncn2)Cl"                                                                  
GWY SMILES           "OpenEye OEToolkits" 2.0.6 "CN(CC1CCOC1)c2c(cncn2)Cl"                                                                       
# 
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 
GWY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-chloranyl-~{N}-methyl-~{N}-[[(3~{S})-oxolan-3-yl]methyl]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
GWY "Create component" 2018-06-01 RCSB 
GWY "Initial release"  2018-07-18 RCSB 
# 
