data_A1AB5
# 
_chem_comp.id                                    A1AB5 
_chem_comp.name                                  "4-[(5S,8R)-8-methyl-6,7,8,9-tetrahydro-2H,5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 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                     2024-01-08 
_chem_comp.pdbx_modified_date                    2024-05-31 
_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                        293.320 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AB5 
_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        8VJ7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AB5 N1  N1  N 0 1 N N N N N N 171.387 190.946 169.227 -0.597 -3.345 -0.035 N1  A1AB5 1  
A1AB5 N3  N2  N 0 1 N N N N N N 173.476 188.287 162.759 5.610  1.021  -0.018 N3  A1AB5 2  
A1AB5 C4  C1  C 0 1 Y N N N N N 173.320 190.608 166.361 1.781  -0.615 -0.021 C4  A1AB5 3  
A1AB5 C5  C2  C 0 1 Y N N N N N 173.881 191.206 165.079 2.217  0.149  -1.108 C5  A1AB5 4  
A1AB5 C6  C3  C 0 1 Y N N N N N 173.926 190.490 163.980 3.483  0.688  -1.104 C6  A1AB5 5  
A1AB5 C7  C4  C 0 1 Y N N N N N 173.417 189.060 163.981 4.329  0.474  -0.019 C7  A1AB5 6  
A1AB5 C8  C5  C 0 1 Y N N N N N 172.932 188.539 165.085 3.898  -0.286 1.064  C8  A1AB5 7  
A1AB5 C10 C6  C 0 1 Y N N N N N 174.015 192.618 168.314 -0.690 -0.233 -0.024 C10 A1AB5 8  
A1AB5 C13 C7  C 0 1 Y N N N N N 174.018 194.604 169.728 -2.990 0.483  -0.026 C13 A1AB5 9  
A1AB5 C15 C8  C 0 1 N N N N N N 177.682 195.191 169.696 -2.336 3.987  0.413  C15 A1AB5 10 
A1AB5 C17 C9  C 0 1 Y N N N N N 175.394 192.716 168.124 -0.264 1.093  -0.016 C17 A1AB5 11 
A1AB5 C1  C10 C 0 1 N N N N N N 170.053 192.369 170.672 -2.691 -4.475 -0.045 C1  A1AB5 12 
A1AB5 C11 C11 C 0 1 Y N N N N N 173.334 193.558 169.107 -2.060 -0.525 -0.029 C11 A1AB5 13 
A1AB5 C12 C12 C 0 1 N N N N N N 171.828 193.528 169.369 -2.671 -1.908 -0.036 C12 A1AB5 14 
A1AB5 C14 C13 C 0 1 Y N N N N N 175.519 194.725 169.535 -2.566 1.808  -0.016 C14 A1AB5 15 
A1AB5 C16 C14 C 0 1 Y N N N N N 176.161 193.847 168.788 -1.204 2.109  -0.011 C16 A1AB5 16 
A1AB5 C2  C15 C 0 1 N N N N N N 171.389 192.193 169.960 -1.882 -3.203 -0.038 C2  A1AB5 17 
A1AB5 C3  C16 C 0 1 N N N N N N 173.293 191.464 167.622 0.425  -1.200 -0.025 C3  A1AB5 18 
A1AB5 C9  C17 C 0 1 Y N N N N N 172.881 189.369 166.366 2.632  -0.828 1.066  C9  A1AB5 19 
A1AB5 N2  N3  N 0 1 N N N N N N 171.972 190.962 167.947 0.372  -2.512 -0.030 N2  A1AB5 20 
A1AB5 O1  O1  O 0 1 N N N N N N 176.438 195.665 170.037 -3.270 2.976  -0.010 O1  A1AB5 21 
A1AB5 O2  O2  O 0 1 N N N N N N 177.525 194.183 168.777 -1.059 3.467  -0.001 O2  A1AB5 22 
A1AB5 H2  H2  H 0 1 N N N N N N 173.106 187.373 162.924 5.911  1.551  -0.773 H2  A1AB5 23 
A1AB5 H3  H3  H 0 1 N N N N N N 172.937 188.742 162.050 6.200  0.873  0.737  H3  A1AB5 24 
A1AB5 H4  H4  H 0 1 N N N N N N 174.243 192.223 165.074 1.561  0.315  -1.950 H4  A1AB5 25 
A1AB5 H5  H5  H 0 1 N N N N N N 174.326 190.919 163.073 3.821  1.279  -1.943 H5  A1AB5 26 
A1AB5 H6  H6  H 0 1 N N N N N N 172.569 187.522 165.087 4.557  -0.451 1.904  H6  A1AB5 27 
A1AB5 H7  H7  H 0 1 N N N N N N 173.486 195.319 170.338 -4.044 0.249  -0.032 H7  A1AB5 28 
A1AB5 H8  H8  H 0 1 N N N N N N 178.189 194.802 170.591 -2.545 4.933  -0.086 H8  A1AB5 29 
A1AB5 H9  H9  H 0 1 N N N N N N 178.282 196.003 169.258 -2.369 4.110  1.495  H9  A1AB5 30 
A1AB5 H10 H10 H 0 1 N N N N N N 175.912 191.994 167.510 0.791  1.327  -0.012 H10 A1AB5 31 
A1AB5 H11 H11 H 0 1 N N N N N N 169.406 191.505 170.458 -2.019 -5.333 -0.046 H11 A1AB5 32 
A1AB5 H12 H12 H 0 1 N N N N N N 170.222 192.441 171.757 -3.322 -4.509 0.842  H12 A1AB5 33 
A1AB5 H13 H13 H 0 1 N N N N N N 169.566 193.289 170.315 -3.316 -4.502 -0.938 H13 A1AB5 34 
A1AB5 H14 H14 H 0 1 N N N N N N 171.572 194.332 170.074 -3.333 -1.954 0.829  H14 A1AB5 35 
A1AB5 H15 H15 H 0 1 N N N N N N 171.297 193.690 168.419 -3.328 -1.948 -0.905 H15 A1AB5 36 
A1AB5 H18 H18 H 0 1 N N N N N N 172.485 188.939 167.274 2.300  -1.421 1.905  H18 A1AB5 37 
# 
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 
A1AB5 N3  C7  SING N N 1  
A1AB5 C6  C7  DOUB Y N 2  
A1AB5 C6  C5  SING Y N 3  
A1AB5 C7  C8  SING Y N 4  
A1AB5 C5  C4  DOUB Y N 5  
A1AB5 C8  C9  DOUB Y N 6  
A1AB5 C4  C9  SING Y N 7  
A1AB5 C4  C3  SING N N 8  
A1AB5 C3  N2  DOUB N N 9  
A1AB5 C3  C10 SING N N 10 
A1AB5 N2  N1  SING N N 11 
A1AB5 C17 C10 DOUB Y N 12 
A1AB5 C17 C16 SING Y N 13 
A1AB5 C10 C11 SING Y N 14 
A1AB5 O2  C16 SING N N 15 
A1AB5 O2  C15 SING N N 16 
A1AB5 C16 C14 DOUB Y N 17 
A1AB5 C11 C12 SING N N 18 
A1AB5 C11 C13 DOUB Y N 19 
A1AB5 N1  C2  DOUB N N 20 
A1AB5 C12 C2  SING N N 21 
A1AB5 C14 C13 SING Y N 22 
A1AB5 C14 O1  SING N N 23 
A1AB5 C15 O1  SING N N 24 
A1AB5 C2  C1  SING N N 25 
A1AB5 N3  H2  SING N N 26 
A1AB5 N3  H3  SING N N 27 
A1AB5 C5  H4  SING N N 28 
A1AB5 C6  H5  SING N N 29 
A1AB5 C8  H6  SING N N 30 
A1AB5 C13 H7  SING N N 31 
A1AB5 C15 H8  SING N N 32 
A1AB5 C15 H9  SING N N 33 
A1AB5 C17 H10 SING N N 34 
A1AB5 C1  H11 SING N N 35 
A1AB5 C1  H12 SING N N 36 
A1AB5 C1  H13 SING N N 37 
A1AB5 C12 H14 SING N N 38 
A1AB5 C12 H15 SING N N 39 
A1AB5 C9  H18 SING N N 40 
# 
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 
A1AB5 SMILES           ACDLabs              12.01 "Nc1ccc(cc1)C1=NN=C(C)Cc2cc3OCOc3cc21"                                                                             
A1AB5 InChI            InChI                1.06  "InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3" 
A1AB5 InChIKey         InChI                1.06  LFBZZHVSGAHQPP-UHFFFAOYSA-N                                                                                        
A1AB5 SMILES_CANONICAL CACTVS               3.385 "CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1"                                                                             
A1AB5 SMILES           CACTVS               3.385 "CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1"                                                                             
A1AB5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC1=NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)N"                                                                           
A1AB5 SMILES           "OpenEye OEToolkits" 2.0.7 "CC1=NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)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 
A1AB5 "SYSTEMATIC NAME" ACDLabs              12.01 "4-(8-methyl-2H,9H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline" 
A1AB5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-(8-methyl-9~{H}-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl)aniline" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AB5 "Create component" 2024-01-08 RCSB 
A1AB5 "Initial release"  2024-06-05 RCSB 
# 
