data_A1H15
# 
_chem_comp.id                                    A1H15 
_chem_comp.name                                  "1-carbamimidoyl-3-[(4-sulfamoylphenyl)methyl]guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H14 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-12 
_chem_comp.pdbx_modified_date                    2025-01-24 
_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                        270.311 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H15 
_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        8RNS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1H15 C1  C1  C 0 1 N N N N N N 17.664 7.837 14.334 1.342  1.293  -0.083 C1  A1H15 1  
A1H15 C2  C2  C 0 1 Y N N N N N 17.129 6.533 14.772 -0.111 0.895  -0.055 C2  A1H15 2  
A1H15 C3  C3  C 0 1 Y N N N N N 17.968 5.481 15.076 -0.789 0.669  -1.239 C3  A1H15 3  
A1H15 C4  C4  C 0 1 Y N N N N N 17.454 4.340 15.632 -2.122 0.304  -1.213 C4  A1H15 4  
A1H15 C5  C5  C 0 1 Y N N N N N 16.092 4.257 15.878 -2.776 0.163  -0.003 C5  A1H15 5  
A1H15 C6  C6  C 0 1 Y N N N N N 15.261 5.323 15.587 -2.098 0.388  1.180  C6  A1H15 6  
A1H15 C7  C7  C 0 1 Y N N N N N 15.782 6.432 14.994 -0.764 0.749  1.154  C7  A1H15 7  
A1H15 S8  S1  S 0 1 N N N N N N 15.418 2.843 16.700 -4.475 -0.302 0.030  S8  A1H15 8  
A1H15 N9  N1  N 0 1 N N N N N N 15.972 1.555 15.958 -4.530 -1.956 0.089  N9  A1H15 9  
A1H15 O10 O1  O 0 1 N N N N N N 15.896 2.900 18.069 -4.994 0.161  1.269  O10 A1H15 10 
A1H15 O11 O2  O 0 1 N N N N N N 13.968 2.917 16.514 -5.019 0.073  -1.229 O11 A1H15 11 
A1H15 N12 N2  N 0 1 N N N N N N 18.127 7.678 13.028 2.179  0.091  -0.055 N12 A1H15 12 
A1H15 C13 C8  C 0 1 N N N N N N 19.369 7.888 12.987 3.549  0.206  -0.074 C13 A1H15 13 
A1H15 N14 N3  N 0 1 N N N N N N 19.970 6.739 12.586 4.337  -0.925 -0.047 N14 A1H15 14 
A1H15 C15 C9  C 0 1 N N N N N N 20.994 6.678 11.696 5.707  -0.810 0.062  C15 A1H15 15 
A1H15 N16 N4  N 0 1 N N N N N N 22.041 5.942 11.977 6.278  0.422  0.279  N16 A1H15 16 
A1H15 N17 N5  N 0 1 N N N N N N 19.874 9.079 13.236 4.103  1.385  -0.117 N17 A1H15 17 
A1H15 N18 N6  N 0 1 N N N N N N 20.701 7.105 10.487 6.460  -1.867 -0.041 N18 A1H15 18 
A1H15 H1  H1  H 0 1 N N N N N N 18.490 8.145 14.991 1.547  1.857  -0.994 H1  A1H15 19 
A1H15 H2  H2  H 0 1 N N N N N N 16.870 8.598 14.362 1.566  1.913  0.785  H2  A1H15 20 
A1H15 H3  H3  H 0 1 N N N N N N 19.027 5.557 14.876 -0.277 0.779  -2.183 H3  A1H15 21 
A1H15 H4  H4  H 0 1 N N N N N N 18.103 3.512 15.877 -2.651 0.128  -2.137 H4  A1H15 22 
A1H15 H5  H5  H 0 1 N N N N N N 14.209 5.276 15.828 -2.610 0.279  2.125  H5  A1H15 23 
A1H15 H6  H6  H 0 1 N N N N N N 15.128 7.238 14.696 -0.233 0.921  2.079  H6  A1H15 24 
A1H15 H7  H7  H 0 1 N N N N N N 15.609 0.734 16.399 -3.706 -2.468 0.098  H7  A1H15 25 
A1H15 H8  H8  H 0 1 N N N N N N 15.685 1.573 15.000 -5.385 -2.413 0.113  H8  A1H15 26 
A1H15 H9  H9  H 0 1 N N N N N N 17.559 7.434 12.242 1.767  -0.786 -0.023 H9  A1H15 27 
A1H15 H10 H10 H 0 1 N N N N N N 19.636 5.879 12.972 3.927  -1.803 -0.105 H10 A1H15 28 
A1H15 H11 H11 H 0 1 N N N N N N 22.079 5.434 12.838 5.806  1.090  0.801  H11 A1H15 29 
A1H15 H12 H12 H 0 1 N N N N N N 22.802 5.888 11.331 7.152  0.623  -0.090 H12 A1H15 30 
A1H15 H13 H13 H 0 1 N N N N N N 19.164 9.750 13.449 3.549  2.181  -0.135 H13 A1H15 31 
A1H15 H14 H14 H 0 1 N N N N N N 19.752 7.412 10.418 6.057  -2.737 -0.194 H14 A1H15 32 
# 
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 
A1H15 N18 C15 DOUB N N 1  
A1H15 C15 N16 SING N N 2  
A1H15 C15 N14 SING N N 3  
A1H15 N14 C13 SING N N 4  
A1H15 C13 N12 SING N N 5  
A1H15 C13 N17 DOUB N N 6  
A1H15 N12 C1  SING N N 7  
A1H15 C1  C2  SING N N 8  
A1H15 C2  C7  DOUB Y N 9  
A1H15 C2  C3  SING Y N 10 
A1H15 C7  C6  SING Y N 11 
A1H15 C3  C4  DOUB Y N 12 
A1H15 C6  C5  DOUB Y N 13 
A1H15 C4  C5  SING Y N 14 
A1H15 C5  S8  SING N N 15 
A1H15 N9  S8  SING N N 16 
A1H15 O11 S8  DOUB N N 17 
A1H15 S8  O10 DOUB N N 18 
A1H15 C1  H1  SING N N 19 
A1H15 C1  H2  SING N N 20 
A1H15 C3  H3  SING N N 21 
A1H15 C4  H4  SING N N 22 
A1H15 C6  H5  SING N N 23 
A1H15 C7  H6  SING N N 24 
A1H15 N9  H7  SING N N 25 
A1H15 N9  H8  SING N N 26 
A1H15 N12 H9  SING N N 27 
A1H15 N14 H10 SING N N 28 
A1H15 N16 H11 SING N N 29 
A1H15 N16 H12 SING N N 30 
A1H15 N17 H13 SING N N 31 
A1H15 N18 H14 SING N N 32 
# 
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 
A1H15 InChI            InChI                1.06  "InChI=1S/C9H14N6O2S/c10-8(11)15-9(12)14-5-6-1-3-7(4-2-6)18(13,16)17/h1-4H,5H2,(H2,13,16,17)(H6,10,11,12,14,15)" 
A1H15 InChIKey         InChI                1.06  ANGRTLKLSBCWDK-UHFFFAOYSA-N                                                                                      
A1H15 SMILES_CANONICAL CACTVS               3.385 "NC(=N)NC(=N)NCc1ccc(cc1)[S](N)(=O)=O"                                                                           
A1H15 SMILES           CACTVS               3.385 "NC(=N)NC(=N)NCc1ccc(cc1)[S](N)(=O)=O"                                                                           
A1H15 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/N/C(=N\[H])/NCc1ccc(cc1)S(=O)(=O)N"                                                                 
A1H15 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CNC(=N)NC(=N)N)S(=O)(=O)N"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           A1H15 
_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        "1-carbamimidoyl-3-[(4-sulfamoylphenyl)methyl]guanidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H15 "Create component" 2024-01-12 PDBE 
A1H15 "Initial release"  2025-01-29 RCSB 
# 
