data_A1H0S
# 
_chem_comp.id                                    A1H0S 
_chem_comp.name                                  "4,4,7,8-tetramethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H17 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Mecillinam, bound form" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-12-18 
_chem_comp.pdbx_modified_date                    2024-11-15 
_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                        243.308 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0S 
_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        8RHU 
_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 
A1H0S CAC C1  C 0 1 Y N N N N N -0.160 16.571 29.843 2.983  0.730  0.004  CAC A1H0S 1  
A1H0S CAE C2  C 0 1 Y N N N N N 0.726  13.949 30.205 1.060  -1.265 0.005  CAE A1H0S 2  
A1H0S CAG C3  C 0 1 N N N N N N 2.208  13.084 31.558 -1.177 -1.178 0.003  CAG A1H0S 3  
A1H0S CAJ C4  C 0 1 N N N N N N 3.840  12.710 33.312 -3.409 -0.458 -0.001 CAJ A1H0S 4  
A1H0S CAO C5  C 0 1 N N N N N N -0.592 17.915 29.694 4.035  1.809  0.004  CAO A1H0S 5  
A1H0S CAP C6  C 0 1 Y N N N N N 0.651  16.192 30.939 1.646  1.072  0.002  CAP A1H0S 6  
A1H0S CAD C7  C 0 1 Y N N N N N 1.116  14.912 31.090 0.677  0.078  0.003  CAD A1H0S 7  
A1H0S NAF N1  N 0 1 N N N N N N 1.864  14.312 32.056 -0.711 0.106  0.002  NAF A1H0S 8  
A1H0S CAL C8  C 0 1 N N N N N N 2.644  14.961 33.157 -1.690 1.203  -0.002 CAL A1H0S 9  
A1H0S CAM C9  C 0 1 N N N N N N 3.411  16.219 32.738 -1.435 2.069  1.234  CAM A1H0S 10 
A1H0S CAN C10 C 0 1 N N N N N N 1.726  15.502 34.230 -1.432 2.065  -1.239 CAN A1H0S 11 
A1H0S NAQ N2  N 0 1 N N N N N N 3.581  14.009 33.785 -3.113 0.818  -0.003 NAQ A1H0S 12 
A1H0S NAK N3  N 0 1 N N N N N N 4.759  11.962 33.919 -4.739 -0.831 -0.003 NAK A1H0S 13 
A1H0S NAI N4  N 0 1 N N N N N N 3.112  12.233 32.217 -2.475 -1.415 0.002  NAI A1H0S 14 
A1H0S NAH N5  N 0 1 N N N N N N 1.341  12.804 30.567 -0.105 -2.026 0.005  NAH A1H0S 15 
A1H0S CAA C11 C 0 1 Y N N N N N -0.044 14.253 29.123 2.407  -1.598 -0.004 CAA A1H0S 16 
A1H0S CAB C12 C 0 1 Y N N N N N -0.524 15.572 28.915 3.363  -0.602 0.001  CAB A1H0S 17 
A1H0S CAR C13 C 0 1 N N N N N N -1.330 15.852 27.789 4.825  -0.965 -0.010 CAR A1H0S 18 
A1H0S H2  H2  H 0 1 N N N N N N -1.552 18.052 30.213 4.287  2.071  1.031  H2  A1H0S 19 
A1H0S H3  H3  H 0 1 N N N N N N 0.159  18.592 30.128 4.926  1.448  -0.508 H3  A1H0S 20 
A1H0S H4  H4  H 0 1 N N N N N N -0.717 18.144 28.625 3.651  2.690  -0.512 H4  A1H0S 21 
A1H0S H5  H5  H 0 1 N N N N N N 0.911  16.934 31.679 1.354  2.112  0.001  H5  A1H0S 22 
A1H0S H6  H6  H 0 1 N N N N N N 3.951  16.626 33.606 -0.422 2.469  1.194  H6  A1H0S 23 
A1H0S H7  H7  H 0 1 N N N N N N 4.130  15.963 31.945 -2.150 2.891  1.255  H7  A1H0S 24 
A1H0S H8  H8  H 0 1 N N N N N N 2.703  16.972 32.362 -1.552 1.463  2.132  H8  A1H0S 25 
A1H0S H9  H9  H 0 1 N N N N N N 2.326  15.972 35.024 -1.546 1.456  -2.136 H9  A1H0S 26 
A1H0S H10 H10 H 0 1 N N N N N N 1.049  16.250 33.791 -2.147 2.887  -1.265 H10 A1H0S 27 
A1H0S H11 H11 H 0 1 N N N N N N 1.135  14.678 34.656 -0.419 2.465  -1.198 H11 A1H0S 28 
A1H0S H13 H13 H 0 1 N N N N N N 4.943  11.034 33.594 -5.432 -0.152 -0.005 H13 A1H0S 29 
A1H0S H14 H14 H 0 1 N N N N N N 5.265  12.328 34.700 -4.980 -1.770 -0.001 H14 A1H0S 30 
A1H0S H15 H15 H 0 1 N N N N N N 1.180  11.902 30.167 -0.149 -2.995 0.007  H15 A1H0S 31 
A1H0S H16 H16 H 0 1 N N N N N N -0.293 13.478 28.413 2.707  -2.635 -0.013 H16 A1H0S 32 
A1H0S H17 H17 H 0 1 N N N N N N -2.389 15.710 28.051 5.173  -1.043 -1.040 H17 A1H0S 33 
A1H0S H18 H18 H 0 1 N N N N N N -1.168 16.893 27.472 5.395  -0.194 0.509  H18 A1H0S 34 
A1H0S H19 H19 H 0 1 N N N N N N -1.061 15.172 26.967 4.966  -1.922 0.493  H19 A1H0S 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 
A1H0S CAR CAB SING N N 1  
A1H0S CAB CAA DOUB Y N 2  
A1H0S CAB CAC SING Y N 3  
A1H0S CAA CAE SING Y N 4  
A1H0S CAO CAC SING N N 5  
A1H0S CAC CAP DOUB Y N 6  
A1H0S CAE NAH SING N N 7  
A1H0S CAE CAD DOUB Y N 8  
A1H0S NAH CAG SING N N 9  
A1H0S CAP CAD SING Y N 10 
A1H0S CAD NAF SING N N 11 
A1H0S CAG NAF SING N N 12 
A1H0S CAG NAI DOUB N N 13 
A1H0S NAF CAL SING N N 14 
A1H0S NAI CAJ SING N N 15 
A1H0S CAM CAL SING N N 16 
A1H0S CAL NAQ SING N N 17 
A1H0S CAL CAN SING N N 18 
A1H0S CAJ NAQ DOUB N N 19 
A1H0S CAJ NAK SING N N 20 
A1H0S CAO H2  SING N N 21 
A1H0S CAO H3  SING N N 22 
A1H0S CAO H4  SING N N 23 
A1H0S CAP H5  SING N N 24 
A1H0S CAM H6  SING N N 25 
A1H0S CAM H7  SING N N 26 
A1H0S CAM H8  SING N N 27 
A1H0S CAN H9  SING N N 28 
A1H0S CAN H10 SING N N 29 
A1H0S CAN H11 SING N N 30 
A1H0S NAK H13 SING N N 31 
A1H0S NAK H14 SING N N 32 
A1H0S NAH H15 SING N N 33 
A1H0S CAA H16 SING N N 34 
A1H0S CAR H17 SING N N 35 
A1H0S CAR H18 SING N N 36 
A1H0S CAR H19 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 
A1H0S InChI            InChI                1.06  "InChI=1S/C13H17N5/c1-7-5-9-10(6-8(7)2)18-12(15-9)16-11(14)17-13(18,3)4/h5-6H,1-4H3,(H3,14,15,16,17)" 
A1H0S InChIKey         InChI                1.06  LEFFLPPLRAOVAW-UHFFFAOYSA-N                                                                           
A1H0S SMILES_CANONICAL CACTVS               3.385 "Cc1cc2NC3=NC(=NC(C)(C)N3c2cc1C)N"                                                                    
A1H0S SMILES           CACTVS               3.385 "Cc1cc2NC3=NC(=NC(C)(C)N3c2cc1C)N"                                                                    
A1H0S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3C(=NC(=NC3(C)C)N)N2"                                                                  
A1H0S SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc2c(cc1C)N3C(=NC(=NC3(C)C)N)N2"                                                                  
# 
_pdbx_chem_comp_identifier.comp_id           A1H0S 
_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        "4,4,7,8-tetramethyl-10~{H}-[1,3,5]triazino[1,2-a]benzimidazol-2-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H0S "Create component" 2023-12-18 PDBE 
A1H0S "Initial release"  2024-11-20 RCSB 
# 
