data_LRI
# 
_chem_comp.id                                    LRI 
_chem_comp.name                                  "6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H13 Cl N4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-19 
_chem_comp.pdbx_modified_date                    2016-08-12 
_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                        280.776 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LRI 
_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        5IV4 
_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 
LRI CAL C1  C  0 1 Y N N 14.581 26.467 -2.990 -1.613 1.984  0.115  CAL LRI 1  
LRI CAM C2  C  0 1 Y N N 14.864 25.596 -4.013 -2.480 2.651  0.963  CAM LRI 2  
LRI CAN C3  C  0 1 Y N N 14.151 24.478 -4.116 -3.635 2.025  1.192  CAN LRI 3  
LRI SAO S1  S  0 1 Y N N 13.101 24.433 -2.771 -3.669 0.506  0.307  SAO LRI 4  
LRI CAK C4  C  0 1 Y N N 13.661 25.909 -2.201 -2.065 0.816  -0.345 CAK LRI 5  
LRI CAJ C5  C  0 1 N N N 13.063 26.577 -0.917 -1.317 -0.097 -1.283 CAJ LRI 6  
LRI NAI N1  N  0 1 N N N 11.887 27.354 -1.221 -0.505 -1.037 -0.506 NAI LRI 7  
LRI CAP C6  C  0 1 N N N 12.182 28.620 -1.867 -1.069 -2.325 -0.095 CAP LRI 8  
LRI CAQ C7  C  0 1 N N N 11.680 29.889 -1.120 -2.534 -2.598 -0.441 CAQ LRI 9  
LRI CAR C8  C  0 1 N N N 13.167 29.497 -1.232 -1.421 -3.326 -1.197 CAR LRI 10 
LRI C4  C9  C  0 1 Y N N 10.739 26.750 -1.419 0.795  -0.708 -0.160 C4  LRI 11 
LRI N3  N2  N  0 1 Y N N 10.629 25.468 -1.102 1.515  -1.519 0.609  N3  LRI 12 
LRI C5  C10 C  0 1 Y N N 9.628  27.353 -2.035 1.372  0.478  -0.619 C5  LRI 13 
LRI C6  C11 C  0 1 Y N N 8.493  26.639 -2.312 2.673  0.766  -0.248 C6  LRI 14 
LRI CL6 CL1 CL 0 0 N N N 6.964  27.228 -2.996 3.437  2.227  -0.791 CL6 LRI 15 
LRI N1  N3  N  0 1 Y N N 8.480  25.350 -1.996 3.330  -0.087 0.526  N1  LRI 16 
LRI C2  C12 C  0 1 Y N N 9.563  24.799 -1.444 2.759  -1.208 0.942  C2  LRI 17 
LRI NAA N4  N  0 1 N N N 9.578  23.512 -1.223 3.477  -2.072 1.749  NAA LRI 18 
LRI H1  H1  H  0 1 N N N 15.028 27.440 -2.848 -0.647 2.381  -0.158 H1  LRI 19 
LRI H2  H2  H  0 1 N N N 15.650 25.815 -4.720 -2.239 3.607  1.405  H2  LRI 20 
LRI H3  H3  H  0 1 N N N 14.223 23.740 -4.901 -4.429 2.395  1.825  H3  LRI 21 
LRI H4  H4  H  0 1 N N N 12.794 25.790 -0.197 -2.028 -0.650 -1.895 H4  LRI 22 
LRI H5  H5  H  0 1 N N N 13.822 27.237 -0.472 -0.668 0.497  -1.927 H5  LRI 23 
LRI H6  H6  H  0 1 N N N 12.109 28.658 -2.964 -0.691 -2.725 0.846  H6  LRI 24 
LRI H7  H7  H  0 1 N N N 11.284 30.749 -1.681 -3.120 -3.177 0.273  H7  LRI 25 
LRI H8  H8  H  0 1 N N N 11.149 29.800 -0.161 -3.079 -1.819 -0.974 H8  LRI 26 
LRI H9  H9  H  0 1 N N N 13.707 29.151 -0.338 -1.233 -3.026 -2.228 H9  LRI 27 
LRI H10 H10 H  0 1 N N N 13.842 30.099 -1.858 -1.275 -4.384 -0.981 H10 LRI 28 
LRI H11 H11 H  0 1 N N N 9.671  28.400 -2.295 0.814  1.155  -1.249 H11 LRI 29 
LRI H12 H12 H  0 1 N N N 8.713  23.112 -1.524 4.388  -1.854 2.003  H12 LRI 30 
LRI H13 H13 H  0 1 N N N 10.332 23.096 -1.731 3.071  -2.896 2.060  H13 LRI 31 
# 
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 
LRI CAN CAM DOUB Y N 1  
LRI CAN SAO SING Y N 2  
LRI CAM CAL SING Y N 3  
LRI CL6 C6  SING N N 4  
LRI CAL CAK DOUB Y N 5  
LRI SAO CAK SING Y N 6  
LRI C6  C5  DOUB Y N 7  
LRI C6  N1  SING Y N 8  
LRI CAK CAJ SING N N 9  
LRI C5  C4  SING Y N 10 
LRI N1  C2  DOUB Y N 11 
LRI CAP CAR SING N N 12 
LRI CAP NAI SING N N 13 
LRI CAP CAQ SING N N 14 
LRI C2  NAA SING N N 15 
LRI C2  N3  SING Y N 16 
LRI C4  NAI SING N N 17 
LRI C4  N3  DOUB Y N 18 
LRI CAR CAQ SING N N 19 
LRI NAI CAJ SING N N 20 
LRI CAL H1  SING N N 21 
LRI CAM H2  SING N N 22 
LRI CAN H3  SING N N 23 
LRI CAJ H4  SING N N 24 
LRI CAJ H5  SING N N 25 
LRI CAP H6  SING N N 26 
LRI CAQ H7  SING N N 27 
LRI CAQ H8  SING N N 28 
LRI CAR H9  SING N N 29 
LRI CAR H10 SING N N 30 
LRI C5  H11 SING N N 31 
LRI NAA H12 SING N N 32 
LRI NAA H13 SING N N 33 
# 
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 
LRI SMILES           ACDLabs              12.01 "c1c(scc1)CN(C2CC2)c3nc(nc(c3)Cl)N"                                                                           
LRI InChI            InChI                1.03  "InChI=1S/C12H13ClN4S/c13-10-6-11(16-12(14)15-10)17(8-3-4-8)7-9-2-1-5-18-9/h1-2,5-6,8H,3-4,7H2,(H2,14,15,16)" 
LRI InChIKey         InChI                1.03  PDWZXKSZLRVSEH-UHFFFAOYSA-N                                                                                   
LRI SMILES_CANONICAL CACTVS               3.385 "Nc1nc(Cl)cc(n1)N(Cc2sccc2)C3CC3"                                                                             
LRI SMILES           CACTVS               3.385 "Nc1nc(Cl)cc(n1)N(Cc2sccc2)C3CC3"                                                                             
LRI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(sc1)CN(c2cc(nc(n2)N)Cl)C3CC3"                                                                           
LRI SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(sc1)CN(c2cc(nc(n2)N)Cl)C3CC3"                                                                           
# 
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 
LRI "SYSTEMATIC NAME" ACDLabs              12.01 "6-chloro-N~4~-cyclopropyl-N~4~-[(thiophen-2-yl)methyl]pyrimidine-2,4-diamine"    
LRI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "6-chloranyl-~{N}4-cyclopropyl-~{N}4-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LRI "Create component" 2016-03-19 EBI  
LRI "Initial release"  2016-08-17 RCSB 
# 
