data_A1CCS
# 
_chem_comp.id                                    A1CCS 
_chem_comp.name                                  "(2S)-5-carbamimidamido-2-hydrazinylpentanoic acid" 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C6 H15 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ARG 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-14 
_chem_comp.pdbx_modified_date                    2025-11-28 
_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                        189.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CCS 
_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        9OL8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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_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 
A1CCS N    N1  N 0 1 N N N Y Y N -6.212  -0.106 3.117 -2.172 1.487  -0.572 N    A1CCS 1  
A1CCS CA   C1  C 0 1 N N S N Y N -7.645  -0.266 2.822 -2.057 0.024  -0.654 CA   A1CCS 2  
A1CCS C    C2  C 0 1 N N N N Y Y -8.383  1.069  2.733 -3.287 -0.610 -0.058 C    A1CCS 3  
A1CCS O    O1  O 0 1 N N N N Y Y -8.310  1.896  3.644 -3.987 0.021  0.698  O    A1CCS 4  
A1CCS CB   C3  C 0 1 N N N N N N -8.186  -1.106 3.980 -0.820 -0.435 0.120  CB   A1CCS 5  
A1CCS CG   C4  C 0 1 N N N N N N -9.623  -1.546 3.774 0.438  0.109  -0.560 CG   A1CCS 6  
A1CCS CD   C5  C 0 1 N N N N N N -10.117 -2.424 4.909 1.675  -0.350 0.214  CD   A1CCS 7  
A1CCS NE   N2  N 0 1 N N N N N N -10.205 -1.693 6.171 2.880  0.171  -0.437 NE   A1CCS 8  
A1CCS CZ   C6  C 0 1 N N N N N N -11.229 -1.798 7.014 4.120  -0.113 0.084  CZ   A1CCS 9  
A1CCS NH1  N3  N 0 1 N N N N N N -12.252 -2.599 6.733 4.224  -0.846 1.157  NH1  A1CCS 10 
A1CCS NH2  N4  N 0 1 N N N N N N -11.233 -1.094 8.137 5.251  0.375  -0.527 NH2  A1CCS 11 
A1CCS NM   N5  N 0 1 N N N N N N -5.801  -0.151 4.493 -2.299 1.922  0.810  NM   A1CCS 12 
A1CCS H    H1  H 0 1 N N N Y Y N -5.726  -0.836 2.637 -1.390 1.937  -1.023 H    A1CCS 13 
A1CCS HA   H2  H 0 1 N N N N Y N -7.777  -0.818 1.880 -1.964 -0.274 -1.698 HA   A1CCS 14 
A1CCS HB3  H4  H 0 1 N N N N N N -7.557  -2.002 4.086 -0.871 -0.060 1.142  HB3  A1CCS 15 
A1CCS H1   H5  H 0 1 N N N N N N -8.131  -0.508 4.902 -0.784 -1.524 0.134  H1   A1CCS 16 
A1CCS HG3  H6  H 0 1 N N N N N N -10.262 -0.653 3.712 0.489  -0.266 -1.582 HG3  A1CCS 17 
A1CCS H2   H7  H 0 1 N N N N N N -9.690  -2.111 2.833 0.401  1.199  -0.574 H2   A1CCS 18 
A1CCS HD3  H8  H 0 1 N N N N N N -11.115 -2.809 4.651 1.624  0.025  1.237  HD3  A1CCS 19 
A1CCS H3   H9  H 0 1 N N N N N N -9.421  -3.266 5.035 1.712  -1.439 0.228  H3   A1CCS 20 
A1CCS HE   H10 H 0 1 N N N N N N -9.454  -1.080 6.415 2.802  0.716  -1.235 HE   A1CCS 21 
A1CCS HH12 H11 H 0 0 N N N N N N -12.952 -2.577 7.447 5.099  -1.046 1.524  HH12 A1CCS 22 
A1CCS HH21 H12 H 0 0 N N N N N N -12.004 -1.166 8.770 5.173  0.921  -1.326 HH21 A1CCS 23 
A1CCS HH22 H13 H 0 0 N N N N N N -10.465 -0.490 8.352 6.126  0.175  -0.160 HH22 A1CCS 24 
A1CCS HM2  H14 H 0 1 N N N N N N -4.810  -0.030 4.549 -1.526 1.588  1.366  HM2  A1CCS 25 
A1CCS HM1  H15 H 0 1 N N N N N N -6.256  0.581  5.001 -2.377 2.926  0.866  HM1  A1CCS 26 
A1CCS OXT  O2  O 0 1 N Y N N Y Y -9.092  1.267  1.632 -3.605 -1.878 -0.367 OXT  A1CCS 27 
A1CCS HXT  H16 H 0 1 N Y N N Y Y -9.511  2.119  1.673 -4.403 -2.241 0.040  HXT  A1CCS 28 
# 
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 
A1CCS C   CA   SING N N 1  
A1CCS C   O    DOUB N N 2  
A1CCS CA  N    SING N N 3  
A1CCS CA  CB   SING N N 4  
A1CCS N   NM   SING N N 5  
A1CCS CG  CB   SING N N 6  
A1CCS CG  CD   SING N N 7  
A1CCS CD  NE   SING N N 8  
A1CCS NE  CZ   SING N N 9  
A1CCS NH1 CZ   DOUB N N 10 
A1CCS CZ  NH2  SING N N 11 
A1CCS N   H    SING N N 12 
A1CCS CA  HA   SING N N 13 
A1CCS CB  HB3  SING N N 14 
A1CCS CB  H1   SING N N 15 
A1CCS CG  HG3  SING N N 16 
A1CCS CG  H2   SING N N 17 
A1CCS CD  HD3  SING N N 18 
A1CCS CD  H3   SING N N 19 
A1CCS NE  HE   SING N N 20 
A1CCS NH1 HH12 SING N N 21 
A1CCS NH2 HH21 SING N N 22 
A1CCS NH2 HH22 SING N N 23 
A1CCS NM  HM2  SING N N 24 
A1CCS NM  HM1  SING N N 25 
A1CCS C   OXT  SING N N 26 
A1CCS OXT HXT  SING N N 27 
# 
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 
A1CCS SMILES           ACDLabs              14.52   "NNC(CCCNC(=N)N)C(=O)O"                                                                           
A1CCS InChI            InChI                1.06    "InChI=1S/C6H15N5O2/c7-6(8)10-3-1-2-4(11-9)5(12)13/h4,11H,1-3,9H2,(H,12,13)(H4,7,8,10)/t4-/m0/s1" 
A1CCS InChIKey         InChI                1.06    BQOFFLKXAZPNNX-BYPYZUCNSA-N                                                                       
A1CCS SMILES_CANONICAL CACTVS               3.385   "NN[C@@H](CCCNC(N)=N)C(O)=O"                                                                      
A1CCS SMILES           CACTVS               3.385   "NN[CH](CCCNC(N)=N)C(O)=O"                                                                        
A1CCS SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(\N)/NCCC[C@@H](C(=O)O)NN"                                                                
A1CCS SMILES           "OpenEye OEToolkits" 3.1.0.0 "C(CC(C(=O)O)NN)CNC(=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 
A1CCS "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-5-carbamimidamido-2-hydrazinylpentanoic acid"   
A1CCS "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-5-carbamimidamido-2-diazanyl-pentanoic 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 
A1CCS "Create component" 2025-05-14 RCSB 
A1CCS "Modify PCM"       2025-05-16 RCSB 
A1CCS "Modify atom id"   2025-11-26 RCSB 
A1CCS "Initial release"  2025-12-03 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1CCS 
_pdbx_chem_comp_pcm.modified_residue_id                ARG 
_pdbx_chem_comp_pcm.type                               Amination 
_pdbx_chem_comp_pcm.category                           "Named protein modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
