data_4RI
# 
_chem_comp.id                                    4RI 
_chem_comp.name                                  6-hexyl-5-phenyl-pyrimidine-2,4-diamine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H22 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-08-05 
_chem_comp.pdbx_modified_date                    2022-06-24 
_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                        270.373 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4RI 
_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        7FGX 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
4RI C4  C1  C 0 1 Y N N -7.557  -12.537 16.134 0.763  1.009  0.551  C4  4RI 1  
4RI C5  C2  C 0 1 Y N N -7.031  -12.833 17.387 1.566  -0.014 0.052  C5  4RI 2  
4RI C6  C3  C 0 1 Y N N -5.622  -12.822 17.572 2.826  0.325  -0.475 C6  4RI 3  
4RI N1  N1  N 0 1 Y N N -4.801  -12.534 16.545 3.198  1.599  -0.477 N1  4RI 4  
4RI N3  N2  N 0 1 Y N N -6.688  -12.241 15.165 1.208  2.255  0.512  N3  4RI 5  
4RI CAO C4  C 0 1 N N N -11.907 -16.335 18.310 -6.555 0.757  -0.955 CAO 4RI 6  
4RI CAN C5  C 0 1 N N N -10.677 -16.324 17.413 -5.497 0.604  0.140  CAN 4RI 7  
4RI CAM C6  C 0 1 N N N -10.754 -15.134 16.491 -4.106 0.806  -0.464 CAM 4RI 8  
4RI CAL C7  C 0 1 N N N -9.412  -15.011 15.710 -3.047 0.653  0.631  CAL 4RI 9  
4RI CAK C8  C 0 1 N N N -9.411  -13.711 14.906 -1.656 0.855  0.027  CAK 4RI 10 
4RI CAJ C9  C 0 1 N N N -8.962  -12.509 15.808 -0.598 0.702  1.121  CAJ 4RI 11 
4RI C2  C10 C 0 1 Y N N -5.357  -12.214 15.372 2.400  2.539  0.009  C2  4RI 12 
4RI NAI N3  N 0 1 N N N -4.618  -11.984 14.331 2.824  3.856  -0.011 NAI 4RI 13 
4RI NAH N4  N 0 1 N N N -5.165  -13.099 18.821 3.662  -0.653 -0.983 NAH 4RI 14 
4RI CAG C11 C 0 1 Y N N -7.860  -13.101 18.504 1.105  -1.423 0.077  CAG 4RI 15 
4RI CAP C12 C 0 1 Y N N -8.716  -12.074 18.991 0.807  -2.083 -1.115 CAP 4RI 16 
4RI CAQ C13 C 0 1 Y N N -9.558  -12.332 20.074 0.379  -3.394 -1.086 CAQ 4RI 17 
4RI CAR C14 C 0 1 Y N N -9.503  -13.555 20.740 0.246  -4.055 0.122  CAR 4RI 18 
4RI CAS C15 C 0 1 Y N N -8.662  -14.550 20.232 0.540  -3.406 1.308  CAS 4RI 19 
4RI CAT C16 C 0 1 Y N N -7.841  -14.321 19.156 0.974  -2.096 1.291  CAT 4RI 20 
4RI H1  H1  H 0 1 N N N -11.860 -17.201 18.987 -7.546 0.613  -0.525 H1  4RI 21 
4RI H2  H2  H 0 1 N N N -11.938 -15.408 18.902 -6.488 1.755  -1.388 H2  4RI 22 
4RI H3  H3  H 0 1 N N N -12.813 -16.404 17.689 -6.384 0.012  -1.732 H3  4RI 23 
4RI H4  H4  H 0 1 N N N -10.645 -17.249 16.819 -5.667 1.349  0.917  H4  4RI 24 
4RI H5  H5  H 0 1 N N N -9.770  -16.254 18.031 -5.563 -0.394 0.573  H5  4RI 25 
4RI H6  H6  H 0 1 N N N -10.923 -14.221 17.081 -3.935 0.061  -1.241 H6  4RI 26 
4RI H7  H7  H 0 1 N N N -11.583 -15.270 15.781 -4.039 1.804  -0.897 H7  4RI 27 
4RI H8  H8  H 0 1 N N N -9.306  -15.866 15.026 -3.218 1.398  1.408  H8  4RI 28 
4RI H9  H9  H 0 1 N N N -8.573  -15.004 16.421 -3.114 -0.345 1.064  H9  4RI 29 
4RI H10 H10 H 0 1 N N N -8.715  -13.809 14.060 -1.486 0.110  -0.750 H10 4RI 30 
4RI H11 H11 H 0 1 N N N -10.425 -13.519 14.526 -1.589 1.853  -0.406 H11 4RI 31 
4RI H12 H12 H 0 1 N N N -9.179  -11.572 15.275 -0.612 -0.320 1.499  H12 4RI 32 
4RI H13 H13 H 0 1 N N N -9.539  -12.540 16.744 -0.815 1.394  1.936  H13 4RI 33 
4RI H14 H14 H 0 1 N N N -5.201  -11.863 13.528 2.251  4.555  0.341  H14 4RI 34 
4RI H15 H15 H 0 1 N N N -4.081  -11.154 14.481 3.694  4.080  -0.376 H15 4RI 35 
4RI H16 H16 H 0 1 N N N -4.166  -13.051 18.829 3.382  -1.582 -0.977 H16 4RI 36 
4RI H17 H17 H 0 1 N N N -5.536  -12.432 19.467 4.529  -0.410 -1.344 H17 4RI 37 
4RI H18 H18 H 0 1 N N N -8.714  -11.100 18.525 0.910  -1.568 -2.059 H18 4RI 38 
4RI H19 H19 H 0 1 N N N -10.259 -11.577 20.399 0.147  -3.906 -2.008 H19 4RI 39 
4RI H20 H20 H 0 1 N N N -10.095 -13.730 21.626 -0.089 -5.082 0.140  H20 4RI 40 
4RI H21 H21 H 0 1 N N N -8.658  -15.524 20.698 0.434  -3.926 2.248  H21 4RI 41 
4RI H22 H22 H 0 1 N N N -7.175  -15.100 18.816 1.208  -1.591 2.216  H22 4RI 42 
# 
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 
4RI NAI C2  SING N N 1  
4RI CAK CAL SING N N 2  
4RI CAK CAJ SING N N 3  
4RI N3  C2  DOUB Y N 4  
4RI N3  C4  SING Y N 5  
4RI C2  N1  SING Y N 6  
4RI CAL CAM SING N N 7  
4RI CAJ C4  SING N N 8  
4RI C4  C5  DOUB Y N 9  
4RI CAM CAN SING N N 10 
4RI N1  C6  DOUB Y N 11 
4RI C5  C6  SING Y N 12 
4RI C5  CAG SING N N 13 
4RI CAN CAO SING N N 14 
4RI C6  NAH SING N N 15 
4RI CAG CAP DOUB Y N 16 
4RI CAG CAT SING Y N 17 
4RI CAP CAQ SING Y N 18 
4RI CAT CAS DOUB Y N 19 
4RI CAQ CAR DOUB Y N 20 
4RI CAS CAR SING Y N 21 
4RI CAO H1  SING N N 22 
4RI CAO H2  SING N N 23 
4RI CAO H3  SING N N 24 
4RI CAN H4  SING N N 25 
4RI CAN H5  SING N N 26 
4RI CAM H6  SING N N 27 
4RI CAM H7  SING N N 28 
4RI CAL H8  SING N N 29 
4RI CAL H9  SING N N 30 
4RI CAK H10 SING N N 31 
4RI CAK H11 SING N N 32 
4RI CAJ H12 SING N N 33 
4RI CAJ H13 SING N N 34 
4RI NAI H14 SING N N 35 
4RI NAI H15 SING N N 36 
4RI NAH H16 SING N N 37 
4RI NAH H17 SING N N 38 
4RI CAP H18 SING N N 39 
4RI CAQ H19 SING N N 40 
4RI CAR H20 SING N N 41 
4RI CAS H21 SING N N 42 
4RI CAT H22 SING N N 43 
# 
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 
4RI InChI            InChI                1.03  "InChI=1S/C16H22N4/c1-2-3-4-8-11-13-14(12-9-6-5-7-10-12)15(17)20-16(18)19-13/h5-7,9-10H,2-4,8,11H2,1H3,(H4,17,18,19,20)" 
4RI InChIKey         InChI                1.03  DBCDYKFZHWOABJ-UHFFFAOYSA-N                                                                                              
4RI SMILES_CANONICAL CACTVS               3.385 "CCCCCCc1nc(N)nc(N)c1c2ccccc2"                                                                                           
4RI SMILES           CACTVS               3.385 "CCCCCCc1nc(N)nc(N)c1c2ccccc2"                                                                                           
4RI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCc1c(c(nc(n1)N)N)c2ccccc2"                                                                                         
4RI SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCCCc1c(c(nc(n1)N)N)c2ccccc2"                                                                                         
# 
_pdbx_chem_comp_identifier.comp_id           4RI 
_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        6-hexyl-5-phenyl-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 
4RI "Create component" 2021-08-05 PDBJ 
4RI "Initial release"  2022-06-29 RCSB 
# 
