data_GHS
# 
_chem_comp.id                                    GHS 
_chem_comp.name                                  "6-carbamimidamidohexanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-03-06 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        173.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     GHS 
_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        3VPK 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              Y 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
GHS C10 C10 C 0 1 N N N N N N 18.861 -0.166 30.181 4.322  0.069  0.001  C10 GHS 1  
GHS O11 O11 O 0 1 N N N N N N 17.697 0.117  30.465 4.287  1.276  0.001  O11 GHS 2  
GHS C9  C9  C 0 1 N N N N N N 20.020 0.814  30.220 3.039  -0.722 0.002  C9  GHS 3  
GHS C8  C8  C 0 1 N N N N N N 19.607 2.104  29.512 1.848  0.239  0.001  C8  GHS 4  
GHS C7  C7  C 0 1 N N N N N N 20.140 2.053  28.115 0.545  -0.564 0.001  C7  GHS 5  
GHS C6  C6  C 0 1 N N N N N N 19.047 1.650  27.193 -0.646 0.396  0.000  C6  GHS 6  
GHS C5  C5  C 0 1 N N N N N N 19.476 1.909  25.774 -1.948 -0.406 0.000  C5  GHS 7  
GHS N4  N4  N 0 1 N N N N N N 19.763 3.331  25.567 -3.089 0.514  -0.000 N4  GHS 8  
GHS C3  C3  C 0 1 N N N N N N 19.498 3.968  24.426 -4.371 0.018  -0.000 C3  GHS 9  
GHS N2  N2  N 0 1 N N N N N N 18.913 3.313  23.427 -4.573 -1.269 0.000  N2  GHS 10 
GHS N1  N1  N 0 1 N N N N N N 19.800 5.250  24.279 -5.441 0.882  -0.001 N1  GHS 11 
GHS O12 O12 O 0 1 N Y N N N N 19.171 -1.507 29.786 5.503  -0.569 -0.004 O12 GHS 12 
GHS H2  H2  H 0 1 N N N N N N 20.890 0.376  29.710 2.999  -1.350 -0.888 H2  GHS 13 
GHS H3  H3  H 0 1 N N N N N N 20.281 1.035  31.266 2.999  -1.349 0.892  H3  GHS 14 
GHS H4  H4  H 0 1 N N N N N N 20.028 2.972  30.041 1.887  0.867  0.891  H4  GHS 15 
GHS H5  H5  H 0 1 N N N N N N 18.510 2.184  29.491 1.888  0.866  -0.890 H5  GHS 16 
GHS H6  H6  H 0 1 N N N N N N 20.958 1.320  28.059 0.506  -1.192 -0.889 H6  GHS 17 
GHS H7  H7  H 0 1 N N N N N N 20.517 3.046  27.828 0.505  -1.192 0.891  H7  GHS 18 
GHS H8  H8  H 0 1 N N N N N N 18.143 2.235  27.417 -0.606 1.025  0.890  H8  GHS 19 
GHS H9  H9  H 0 1 N N N N N N 18.832 0.579  27.323 -0.606 1.024  -0.890 H9  GHS 20 
GHS H10 H10 H 0 1 N N N N N N 18.670 1.601  25.092 -1.988 -1.035 -0.889 H10 GHS 21 
GHS H11 H11 H 0 1 N N N N N N 20.382 1.323  25.559 -1.988 -1.034 0.891  H11 GHS 22 
GHS H12 H12 H 0 1 N N N N N N 20.177 3.848  26.316 -2.939 1.472  -0.001 H12 GHS 23 
GHS H13 H13 H 0 1 N N N N N N 18.728 2.359  23.662 -3.818 -1.878 0.001  H13 GHS 24 
GHS H14 H14 H 0 1 N N N N N N 20.232 5.751  25.029 -5.292 1.840  -0.002 H14 GHS 25 
GHS H15 H15 H 0 1 N N N N N N 19.596 5.716  23.418 -6.346 0.532  -0.001 H15 GHS 26 
GHS H1  H1  H 0 1 N N N N N N 18.379 -2.032 29.798 6.298  -0.019 -0.004 H1  GHS 27 
# 
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 
GHS N2  C3  DOUB N N 1  
GHS N1  C3  SING N N 2  
GHS C3  N4  SING N N 3  
GHS N4  C5  SING N N 4  
GHS C5  C6  SING N N 5  
GHS C6  C7  SING N N 6  
GHS C7  C8  SING N N 7  
GHS C8  C9  SING N N 8  
GHS O12 C10 SING N N 9  
GHS C10 C9  SING N N 10 
GHS C10 O11 DOUB N N 11 
GHS C9  H2  SING N N 12 
GHS C9  H3  SING N N 13 
GHS C8  H4  SING N N 14 
GHS C8  H5  SING N N 15 
GHS C7  H6  SING N N 16 
GHS C7  H7  SING N N 17 
GHS C6  H8  SING N N 18 
GHS C6  H9  SING N N 19 
GHS C5  H10 SING N N 20 
GHS C5  H11 SING N N 21 
GHS N4  H12 SING N N 22 
GHS N2  H13 SING N N 23 
GHS N1  H14 SING N N 24 
GHS N1  H15 SING N N 25 
GHS O12 H1  SING N N 26 
# 
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 
GHS SMILES           ACDLabs              12.01 "O=C(O)CCCCCNC(=[N@H])N"                                                     
GHS InChI            InChI                1.03  "InChI=1S/C7H15N3O2/c8-7(9)10-5-3-1-2-4-6(11)12/h1-5H2,(H,11,12)(H4,8,9,10)" 
GHS InChIKey         InChI                1.03  NSDYIDKTTPXCRH-UHFFFAOYSA-N                                                  
GHS SMILES_CANONICAL CACTVS               3.370 "NC(=N)NCCCCCC(O)=O"                                                         
GHS SMILES           CACTVS               3.370 "NC(=N)NCCCCCC(O)=O"                                                         
GHS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\N)/NCCCCCC(=O)O"                                                   
GHS SMILES           "OpenEye OEToolkits" 1.7.6 "C(CCC(=O)O)CCNC(=N)N"                                                       
# 
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 
GHS "SYSTEMATIC NAME" ACDLabs              12.01 "6-carbamimidamidohexanoic acid" 
GHS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-carbamimidamidohexanoic 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 
GHS "Create component" 2012-03-06 PDBJ 
GHS "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            GHS 
_pdbx_chem_comp_pcm.modified_residue_id                SER 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C10 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   OG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
