data_RL5
# 
_chem_comp.id                                    RL5 
_chem_comp.name                                  "1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N5 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-23 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        309.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RL5 
_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        5SS6 
_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 
RL5 C18  C1  C 0 1 Y N N -46.933 -29.433 3.505  -4.244 -0.491 -0.573 C18  RL5 1  
RL5 C17  C2  C 0 1 Y N N -45.629 -29.498 3.972  -5.470 -0.254 -0.024 C17  RL5 2  
RL5 C15  C3  C 0 1 Y N N -46.926 -29.022 5.608  -4.090 -0.574 1.611  C15  RL5 3  
RL5 C13  C4  C 0 1 N N N -49.121 -28.956 4.600  -1.954 -0.981 0.341  C13  RL5 4  
RL5 C12  C5  C 0 1 N N N -49.620 -30.161 5.391  -1.167 0.331  0.335  C12  RL5 5  
RL5 C19  C6  C 0 1 N N N -44.366 -29.801 3.171  -6.715 0.018  -0.761 C19  RL5 6  
RL5 C01  C7  C 0 1 N N N -56.600 -27.996 12.168 8.468  -1.150 -0.408 C01  RL5 7  
RL5 C02  C8  C 0 1 N N N -55.570 -27.500 11.155 7.328  -0.136 -0.291 C02  RL5 8  
RL5 C04  C9  C 0 1 Y N N -54.597 -28.595 9.128  4.872  -0.137 -0.107 C04  RL5 9  
RL5 C06  C10 C 0 1 Y N N -52.519 -29.481 8.812  3.594  1.684  0.045  C06  RL5 10 
RL5 C07  C11 C 0 1 Y N N -52.803 -29.251 7.459  2.586  0.761  0.082  C07  RL5 11 
RL5 C09  C12 C 0 1 N N N -51.888 -29.569 6.281  1.157  1.051  0.196  C09  RL5 12 
RL5 N03  N1  N 0 1 N N N -55.762 -28.139 9.864  6.049  -0.846 -0.218 N03  RL5 13 
RL5 N05  N2  N 0 1 Y N N -53.500 -29.117 9.680  4.790  1.162  -0.060 N05  RL5 14 
RL5 N11  N3  N 0 1 N N N -50.477 -29.834 6.515  0.264  0.041  0.221  N11  RL5 15 
RL5 N14  N4  N 0 1 Y N N -47.690 -29.130 4.546  -3.386 -0.691 0.455  N14  RL5 16 
RL5 N16  N5  N 0 1 Y N N -45.675 -29.241 5.266  -5.333 -0.314 1.326  N16  RL5 17 
RL5 O10  O1  O 0 1 N N N -52.321 -29.584 5.178  0.773  2.204  0.267  O10  RL5 18 
RL5 O20  O2  O 0 1 N N N -43.443 -30.474 3.698  -7.863 0.236  -0.088 O20  RL5 19 
RL5 O21  O3  O 0 1 N N N -44.238 -29.376 1.992  -6.709 0.045  -1.976 O21  RL5 20 
RL5 S08  S1  S 0 1 Y N N -54.358 -28.573 7.451  3.316  -0.839 -0.020 S08  RL5 21 
RL5 H181 H1  H 0 0 N N N -47.265 -29.597 2.491  -4.004 -0.519 -1.625 H181 RL5 22 
RL5 H151 H2  H 0 0 N N N -47.270 -28.790 6.605  -3.684 -0.681 2.606  H151 RL5 23 
RL5 H131 H3  H 0 0 N N N -49.380 -28.019 5.114  -1.766 -1.522 -0.586 H131 RL5 24 
RL5 H132 H4  H 0 0 N N N -49.551 -28.950 3.587  -1.638 -1.590 1.188  H132 RL5 25 
RL5 H121 H5  H 0 0 N N N -50.185 -30.810 4.706  -1.483 0.940  -0.512 H121 RL5 26 
RL5 H122 H6  H 0 0 N N N -48.745 -30.706 5.774  -1.355 0.872  1.262  H122 RL5 27 
RL5 H011 H7  H 0 0 N N N -56.433 -27.498 13.135 8.332  -1.747 -1.310 H011 RL5 28 
RL5 H012 H8  H 0 0 N N N -57.612 -27.763 11.805 9.420  -0.621 -0.463 H012 RL5 29 
RL5 H013 H9  H 0 0 N N N -56.496 -29.084 12.293 8.465  -1.803 0.464  H013 RL5 30 
RL5 H021 H10 H 0 0 N N N -54.560 -27.732 11.525 7.464  0.461  0.610  H021 RL5 31 
RL5 H022 H11 H 0 0 N N N -55.676 -26.411 11.037 7.331  0.517  -1.164 H022 RL5 32 
RL5 H061 H12 H 0 0 N N N -51.587 -29.916 9.142  3.419  2.748  0.091  H061 RL5 33 
RL5 H031 H13 H 0 0 N N N -56.240 -27.483 9.280  6.030  -1.816 -0.247 H031 RL5 34 
RL5 H111 H14 H 0 0 N N N -50.102 -29.791 7.441  0.570  -0.878 0.164  H111 RL5 35 
RL5 H1   H15 H 0 1 N N N -42.728 -30.570 3.080  -8.655 0.410  -0.615 H1   RL5 36 
# 
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 
RL5 O21 C19  DOUB N N 1  
RL5 C19 O20  SING N N 2  
RL5 C19 C17  SING N N 3  
RL5 C18 C17  DOUB Y N 4  
RL5 C18 N14  SING Y N 5  
RL5 C17 N16  SING Y N 6  
RL5 N14 C13  SING N N 7  
RL5 N14 C15  SING Y N 8  
RL5 C13 C12  SING N N 9  
RL5 O10 C09  DOUB N N 10 
RL5 N16 C15  DOUB Y N 11 
RL5 C12 N11  SING N N 12 
RL5 C09 N11  SING N N 13 
RL5 C09 C07  SING N N 14 
RL5 S08 C07  SING Y N 15 
RL5 S08 C04  SING Y N 16 
RL5 C07 C06  DOUB Y N 17 
RL5 C06 N05  SING Y N 18 
RL5 C04 N05  DOUB Y N 19 
RL5 C04 N03  SING N N 20 
RL5 N03 C02  SING N N 21 
RL5 C02 C01  SING N N 22 
RL5 C18 H181 SING N N 23 
RL5 C15 H151 SING N N 24 
RL5 C13 H131 SING N N 25 
RL5 C13 H132 SING N N 26 
RL5 C12 H121 SING N N 27 
RL5 C12 H122 SING N N 28 
RL5 C01 H011 SING N N 29 
RL5 C01 H012 SING N N 30 
RL5 C01 H013 SING N N 31 
RL5 C02 H021 SING N N 32 
RL5 C02 H022 SING N N 33 
RL5 C06 H061 SING N N 34 
RL5 N03 H031 SING N N 35 
RL5 N11 H111 SING N N 36 
RL5 O20 H1   SING N N 37 
# 
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 
RL5 SMILES           ACDLabs              12.01 "CCNc1ncc(s1)C(=O)NCCn1cc(nc1)C(=O)O"                                                                                           
RL5 InChI            InChI                1.06  "InChI=1S/C12H15N5O3S/c1-2-13-12-15-5-9(21-12)10(18)14-3-4-17-6-8(11(19)20)16-7-17/h5-7H,2-4H2,1H3,(H,13,15)(H,14,18)(H,19,20)" 
RL5 InChIKey         InChI                1.06  XUTVGWPXCMPLPZ-UHFFFAOYSA-N                                                                                                     
RL5 SMILES_CANONICAL CACTVS               3.385 "CCNc1sc(cn1)C(=O)NCCn2cnc(c2)C(O)=O"                                                                                           
RL5 SMILES           CACTVS               3.385 "CCNc1sc(cn1)C(=O)NCCn2cnc(c2)C(O)=O"                                                                                           
RL5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCNc1ncc(s1)C(=O)NCCn2cc(nc2)C(=O)O"                                                                                           
RL5 SMILES           "OpenEye OEToolkits" 2.0.7 "CCNc1ncc(s1)C(=O)NCCn2cc(nc2)C(=O)O"                                                                                           
# 
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 
RL5 "SYSTEMATIC NAME" ACDLabs              12.01 "1-(2-{[2-(ethylamino)-1,3-thiazole-5-carbonyl]amino}ethyl)-1H-imidazole-4-carboxylic acid" 
RL5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[2-[[2-(ethylamino)-1,3-thiazol-5-yl]carbonylamino]ethyl]imidazole-4-carboxylic acid"    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
RL5 "Create component" 2022-06-23 RCSB 
RL5 "Initial release"  2022-07-06 RCSB 
# 
