data_A1H0U
# 
_chem_comp.id                                    A1H0U 
_chem_comp.name                                  "7-methoxy-4,4-dimethyl-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                               "C12 H15 N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        245.280 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H0U 
_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        8RHV 
_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 
A1H0U CAP C1  C 0 1 N N N N N N 5.634  -17.980 16.140 5.340  -0.580 0.004  CAP A1H0U 1  
A1H0U OAO O1  O 0 1 N N N N N N 5.217  -17.225 14.980 4.028  -1.148 -0.002 OAO A1H0U 2  
A1H0U CAC C2  C 0 1 Y N N N N N 5.667  -15.940 15.117 2.980  -0.282 -0.002 CAC A1H0U 3  
A1H0U CAQ C3  C 0 1 Y N N N N N 6.996  -15.615 14.788 1.683  -0.766 -0.002 CAQ A1H0U 4  
A1H0U CAD C4  C 0 1 Y N N N N N 7.449  -14.365 14.957 0.614  0.119  -0.001 CAD A1H0U 5  
A1H0U NAF N1  N 0 1 N N N N N N 8.639  -13.799 14.684 -0.763 -0.058 -0.001 NAF A1H0U 6  
A1H0U CAL C5  C 0 1 N N N N N N 9.948  -14.514 14.383 -1.618 -1.253 -0.000 CAL A1H0U 7  
A1H0U CAM C6  C 0 1 N N N N N N 10.376 -15.591 15.409 -1.271 -2.084 -1.237 CAM A1H0U 8  
A1H0U CAN C7  C 0 1 N N N N N N 9.864  -15.264 13.059 -1.271 -2.084 1.237  CAN A1H0U 9  
A1H0U NAR N2  N 0 1 N N N N N N 11.048 -13.481 14.366 -3.074 -1.023 0.001  NAR A1H0U 10 
A1H0U CAJ C8  C 0 1 N N N N N N 10.877 -12.146 14.861 -3.506 0.214  0.001  CAJ A1H0U 11 
A1H0U NAK N3  N 0 1 N N N N N N 11.841 -11.240 14.934 -4.868 0.441  0.001  NAK A1H0U 12 
A1H0U NAI N4  N 0 1 N N N N N N 9.628  -11.717 15.278 -2.680 1.265  0.001  NAI A1H0U 13 
A1H0U CAG C9  C 0 1 N N N N N N 8.570  -12.551 15.230 -1.364 1.169  -0.000 CAG A1H0U 14 
A1H0U NAH N5  N 0 1 N N N N N N 7.303  -12.264 15.496 -0.390 2.128  -0.001 NAH A1H0U 15 
A1H0U CAE C10 C 0 1 Y N N N N N 6.598  -13.400 15.407 0.852  1.495  -0.001 CAE A1H0U 16 
A1H0U CAA C11 C 0 1 Y N N N N N 5.333  -13.646 15.761 2.154  1.972  -0.002 CAA A1H0U 17 
A1H0U CAB C12 C 0 1 Y N N N N N 4.817  -14.939 15.613 3.214  1.087  0.003  CAB A1H0U 18 
A1H0U H1  H1  H 0 1 N N N N N N 5.281  -19.018 16.049 6.081  -1.379 0.003  H1  A1H0U 19 
A1H0U H2  H2  H 0 1 N N N N N N 6.732  -17.971 16.208 5.471  0.039  -0.884 H2  A1H0U 20 
A1H0U H3  H3  H 0 1 N N N N N N 5.206  -17.526 17.046 5.466  0.033  0.896  H3  A1H0U 21 
A1H0U H4  H4  H 0 1 N N N N N N 7.654  -16.377 14.397 1.503  -1.831 -0.002 H4  A1H0U 22 
A1H0U H5  H5  H 0 1 N N N N N N 10.463 -15.134 16.406 -0.221 -2.374 -1.197 H5  A1H0U 23 
A1H0U H6  H6  H 0 1 N N N N N N 9.622  -16.391 15.437 -1.893 -2.979 -1.260 H6  A1H0U 24 
A1H0U H7  H7  H 0 1 N N N N N N 11.348 -16.013 15.113 -1.451 -1.493 -2.135 H7  A1H0U 25 
A1H0U H8  H8  H 0 1 N N N N N N 9.054  -16.006 13.108 -1.451 -1.492 2.134  H8  A1H0U 26 
A1H0U H9  H9  H 0 1 N N N N N N 9.659  -14.551 12.246 -1.893 -2.978 1.260  H9  A1H0U 27 
A1H0U H10 H10 H 0 1 N N N N N N 10.819 -15.776 12.866 -0.221 -2.373 1.197  H10 A1H0U 28 
A1H0U H12 H12 H 0 1 N N N N N N 12.766 -11.469 14.631 -5.485 -0.308 0.002  H12 A1H0U 29 
A1H0U H13 H13 H 0 1 N N N N N N 11.643 -10.327 15.292 -5.208 1.349  0.001  H13 A1H0U 30 
A1H0U H15 H15 H 0 1 N N N N N N 6.939  -11.361 15.723 -0.539 3.086  -0.001 H15 A1H0U 31 
A1H0U H16 H16 H 0 1 N N N N N N 4.714  -12.855 16.158 2.339  3.037  -0.002 H16 A1H0U 32 
A1H0U H17 H17 H 0 1 N N N N N N 3.793  -15.160 15.873 4.227  1.461  0.007  H17 A1H0U 33 
# 
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 
A1H0U CAN CAL SING N N 1  
A1H0U NAR CAL SING N N 2  
A1H0U NAR CAJ DOUB N N 3  
A1H0U CAL NAF SING N N 4  
A1H0U CAL CAM SING N N 5  
A1H0U NAF CAD SING N N 6  
A1H0U NAF CAG SING N N 7  
A1H0U CAQ CAD DOUB Y N 8  
A1H0U CAQ CAC SING Y N 9  
A1H0U CAJ NAK SING N N 10 
A1H0U CAJ NAI SING N N 11 
A1H0U CAD CAE SING Y N 12 
A1H0U OAO CAC SING N N 13 
A1H0U OAO CAP SING N N 14 
A1H0U CAC CAB DOUB Y N 15 
A1H0U CAG NAI DOUB N N 16 
A1H0U CAG NAH SING N N 17 
A1H0U CAE NAH SING N N 18 
A1H0U CAE CAA DOUB Y N 19 
A1H0U CAB CAA SING Y N 20 
A1H0U CAP H1  SING N N 21 
A1H0U CAP H2  SING N N 22 
A1H0U CAP H3  SING N N 23 
A1H0U CAQ H4  SING N N 24 
A1H0U CAM H5  SING N N 25 
A1H0U CAM H6  SING N N 26 
A1H0U CAM H7  SING N N 27 
A1H0U CAN H8  SING N N 28 
A1H0U CAN H9  SING N N 29 
A1H0U CAN H10 SING N N 30 
A1H0U NAK H12 SING N N 31 
A1H0U NAK H13 SING N N 32 
A1H0U NAH H15 SING N N 33 
A1H0U CAA H16 SING N N 34 
A1H0U CAB H17 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 
A1H0U InChI            InChI                1.06  "InChI=1S/C12H15N5O/c1-12(2)16-10(13)15-11-14-8-5-4-7(18-3)6-9(8)17(11)12/h4-6H,1-3H3,(H3,13,14,15,16)" 
A1H0U InChIKey         InChI                1.06  PUAPHYUVJNSWOL-UHFFFAOYSA-N                                                                             
A1H0U SMILES_CANONICAL CACTVS               3.385 "COc1ccc2NC3=NC(=NC(C)(C)N3c2c1)N"                                                                      
A1H0U SMILES           CACTVS               3.385 "COc1ccc2NC3=NC(=NC(C)(C)N3c2c1)N"                                                                      
A1H0U SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1(N=C(N=C2N1c3cc(ccc3N2)OC)N)C"                                                                      
A1H0U SMILES           "OpenEye OEToolkits" 2.0.7 "CC1(N=C(N=C2N1c3cc(ccc3N2)OC)N)C"                                                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1H0U 
_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        "7-methoxy-4,4-dimethyl-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 
A1H0U "Create component" 2023-12-18 PDBE 
A1H0U "Initial release"  2024-11-20 RCSB 
# 
