data_A1IRV
# 
_chem_comp.id                                    A1IRV 
_chem_comp.name                                  "1-carbamimidoyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H16 N6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-carbamimidamido-N-[2-(4-sulfamoylphenyl)ethyl]methanimidamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-14 
_chem_comp.pdbx_modified_date                    2025-10-24 
_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                        284.338 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IRV 
_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        9H0V 
_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 
A1IRV C1  C1  C 0 1 N N N N N N 11.190 13.978 7.368  0.732  -1.597 0.004  C1  A1IRV 1  
A1IRV C2  C2  C 0 1 Y N N N N N 11.871 12.635 7.498  -0.689 -1.097 0.002  C2  A1IRV 2  
A1IRV C3  C3  C 0 1 Y N N N N N 11.105 11.471 7.616  -1.340 -0.860 1.199  C3  A1IRV 3  
A1IRV C4  C4  C 0 1 Y N N N N N 11.707 10.240 7.741  -2.644 -0.402 1.198  C4  A1IRV 4  
A1IRV C5  C5  C 0 1 Y N N N N N 13.100 10.155 7.776  -3.298 -0.181 0.001  C5  A1IRV 5  
A1IRV C6  C6  C 0 1 Y N N N N N 13.904 11.290 7.655  -2.648 -0.417 -1.196 C6  A1IRV 6  
A1IRV C7  C7  C 0 1 Y N N N N N 13.270 12.523 7.558  -1.342 -0.871 -1.195 C7  A1IRV 7  
A1IRV C8  C8  C 0 1 N N N N N N 11.007 14.725 8.624  1.692  -0.405 0.001  C8  A1IRV 8  
A1IRV N9  N1  N 0 1 N N N N N N 10.449 16.045 8.408  3.074  -0.890 0.002  N9  A1IRV 9  
A1IRV C10 C9  C 0 1 N N N N N N 11.126 17.155 8.231  4.117  0.005  -0.000 C10 A1IRV 10 
A1IRV N11 N2  N 0 1 N N N N N N 10.404 18.328 8.074  5.418  -0.452 0.001  N11 A1IRV 11 
A1IRV C12 C10 C 0 1 N N N N N N 9.175  18.812 8.448  6.465  0.446  -0.001 C12 A1IRV 12 
A1IRV N13 N3  N 0 1 N N N N N N 8.452  18.339 9.458  7.762  -0.009 -0.000 N13 A1IRV 13 
A1IRV N14 N4  N 0 1 N N N N N N 8.771  19.852 7.740  6.224  1.726  -0.004 N14 A1IRV 14 
A1IRV N15 N5  N 0 1 N N N N N N 12.434 17.234 8.071  3.876  1.285  -0.003 N15 A1IRV 15 
A1IRV S16 S1  S 0 1 N N N N N N 13.899 8.581  7.876  -4.960 0.403  -0.000 S16 A1IRV 16 
A1IRV O17 O1  O 0 1 N N N N N N 12.911 7.588  8.180  -5.521 0.014  -1.247 O17 A1IRV 17 
A1IRV O18 O2  O 0 1 N N N N N N 15.007 8.768  8.796  -5.517 0.030  1.252  O18 A1IRV 18 
A1IRV N19 N6  N 0 1 N N N N N N 14.487 8.124  6.443  -4.899 2.058  -0.011 N19 A1IRV 19 
A1IRV H1  H1  H 0 1 N N N N N N 11.794 14.599 6.690  0.905  -2.200 0.895  H1  A1IRV 20 
A1IRV H2  H2  H 0 1 N N N N N N 10.197 13.812 6.926  0.905  -2.204 -0.885 H2  A1IRV 21 
A1IRV H3  H3  H 0 1 N N N N N N 10.027 11.539 7.609  -0.829 -1.033 2.135  H3  A1IRV 22 
A1IRV H4  H4  H 0 1 N N N N N N 11.106 9.346  7.812  -3.152 -0.218 2.133  H4  A1IRV 23 
A1IRV H5  H5  H 0 1 N N N N N N 14.981 11.213 7.637  -3.158 -0.244 -2.132 H5  A1IRV 24 
A1IRV H6  H6  H 0 1 N N N N N N 13.870 13.421 7.528  -0.832 -1.052 -2.130 H6  A1IRV 25 
A1IRV H7  H7  H 0 1 N N N N N N 10.327 14.157 9.276  1.519  0.199  -0.890 H7  A1IRV 26 
A1IRV H8  H8  H 0 1 N N N N N N 11.985 14.832 9.117  1.519  0.202  0.890  H8  A1IRV 27 
A1IRV H9  H9  H 0 1 N N N N N N 9.452  16.117 8.392  3.253  -1.844 0.004  H9  A1IRV 28 
A1IRV H10 H10 H 0 1 N N N N N N 10.917 19.004 7.545  5.597  -1.406 0.003  H10 A1IRV 29 
A1IRV H11 H11 H 0 1 N N N N N N 8.797  17.577 10.006 7.941  -0.963 0.002  H11 A1IRV 30 
A1IRV H12 H12 H 0 1 N N N N N N 7.563  18.745 9.670  8.498  0.623  -0.002 H12 A1IRV 31 
A1IRV H13 H13 H 0 1 N N N N N N 7.893  20.206 8.062  6.960  2.358  -0.005 H13 A1IRV 32 
A1IRV H14 H14 H 0 1 N N N N N N 12.870 16.334 8.099  2.961  1.607  -0.004 H14 A1IRV 33 
A1IRV H15 H15 H 0 1 N N N N N N 14.931 7.233  6.533  -4.042 2.511  -0.015 H15 A1IRV 34 
A1IRV H16 H16 H 0 1 N N N N N N 13.740 8.058  5.782  -5.721 2.573  -0.013 H16 A1IRV 35 
# 
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 
A1IRV N19 S16 SING N N 1  
A1IRV C1  C2  SING N N 2  
A1IRV C1  C8  SING N N 3  
A1IRV C2  C7  DOUB Y N 4  
A1IRV C2  C3  SING Y N 5  
A1IRV C7  C6  SING Y N 6  
A1IRV C3  C4  DOUB Y N 7  
A1IRV C6  C5  DOUB Y N 8  
A1IRV N14 C12 DOUB N N 9  
A1IRV C4  C5  SING Y N 10 
A1IRV C5  S16 SING N N 11 
A1IRV S16 O17 DOUB N N 12 
A1IRV S16 O18 DOUB N N 13 
A1IRV N15 C10 DOUB N N 14 
A1IRV N11 C10 SING N N 15 
A1IRV N11 C12 SING N N 16 
A1IRV C10 N9  SING N N 17 
A1IRV N9  C8  SING N N 18 
A1IRV C12 N13 SING N N 19 
A1IRV C1  H1  SING N N 20 
A1IRV C1  H2  SING N N 21 
A1IRV C3  H3  SING N N 22 
A1IRV C4  H4  SING N N 23 
A1IRV C6  H5  SING N N 24 
A1IRV C7  H6  SING N N 25 
A1IRV C8  H7  SING N N 26 
A1IRV C8  H8  SING N N 27 
A1IRV N9  H9  SING N N 28 
A1IRV N11 H10 SING N N 29 
A1IRV N13 H11 SING N N 30 
A1IRV N13 H12 SING N N 31 
A1IRV N14 H13 SING N N 32 
A1IRV N15 H14 SING N N 33 
A1IRV N19 H15 SING N N 34 
A1IRV N19 H16 SING N N 35 
# 
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 
A1IRV InChI            InChI                1.06  "InChI=1S/C10H16N6O2S/c11-9(12)16-10(13)15-6-5-7-1-3-8(4-2-7)19(14,17)18/h1-4H,5-6H2,(H2,14,17,18)(H6,11,12,13,15,16)" 
A1IRV InChIKey         InChI                1.06  QRPJLVINULAAJE-UHFFFAOYSA-N                                                                                            
A1IRV SMILES_CANONICAL CACTVS               3.385 "NC(=N)NC(=N)NCCc1ccc(cc1)[S](N)(=O)=O"                                                                                
A1IRV SMILES           CACTVS               3.385 "NC(=N)NC(=N)NCCc1ccc(cc1)[S](N)(=O)=O"                                                                                
A1IRV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(/N)\N/C(=N\[H])/NCCc1ccc(cc1)S(=O)(=O)N"                                                                      
A1IRV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CCNC(=N)NC(=N)N)S(=O)(=O)N"                                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1IRV 
_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-[2-(4-sulfamoylphenyl)ethyl]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 
A1IRV "Create component" 2024-10-14 PDBE 
A1IRV "Initial release"  2025-10-29 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1IRV 
_pdbx_chem_comp_synonyms.name         "1-carbamimidamido-N-[2-(4-sulfamoylphenyl)ethyl]methanimidamide" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
