data_A1MA8
# 
_chem_comp.id                                    A1MA8 
_chem_comp.name                                  CBL0137 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H24 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-25 
_chem_comp.pdbx_modified_date                    2025-08-01 
_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                        336.427 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1MA8 
_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        9VZW 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1MA8 C1  C1  C 0 1 Y N N N N N -3.803 -2.783 -8.888  2.092  -2.932 0.044  C1  A1MA8 1  
A1MA8 C2  C2  C 0 1 Y N N N N N -4.182 -1.502 -8.461  0.831  -3.420 -0.334 C2  A1MA8 2  
A1MA8 C3  C3  C 0 1 Y N N N N N -3.216 -0.528 -8.189  -0.186 -2.559 -0.622 C3  A1MA8 3  
A1MA8 C4  C4  C 0 1 Y N N N N N -1.886 -0.821 -8.321  0.012  -1.180 -0.544 C4  A1MA8 4  
A1MA8 C5  C5  C 0 1 Y N N N N N -1.527 -2.110 -8.755  1.270  -0.681 -0.165 C5  A1MA8 5  
A1MA8 C6  C6  C 0 1 Y N N N N N -2.446 -3.079 -9.037  2.308  -1.554 0.128  C6  A1MA8 6  
A1MA8 N7  N1  N 0 1 Y N N N N N -0.691 -0.138 -8.090  -0.828 -0.112 -0.776 N7  A1MA8 7  
A1MA8 C8  C7  C 0 1 Y N N N N N 0.397  -0.937 -8.431  -0.167 1.079  -0.564 C8  A1MA8 8  
A1MA8 C9  C8  C 0 1 Y N N N N N -0.130 -2.187 -8.802  1.154  0.790  -0.179 C9  A1MA8 9  
A1MA8 C10 C9  C 0 1 Y N N N N N 1.753  -0.769 -8.437  -0.579 2.408  -0.667 C10 A1MA8 10 
A1MA8 C11 C10 C 0 1 Y N N N N N 2.590  -1.843 -8.758  0.290  3.423  -0.396 C11 A1MA8 11 
A1MA8 C12 C11 C 0 1 Y N N N N N 2.046  -3.105 -9.045  1.611  3.146  -0.011 C12 A1MA8 12 
A1MA8 C13 C12 C 0 1 Y N N N N N 0.659  -3.257 -9.106  2.041  1.821  0.097  C13 A1MA8 13 
A1MA8 C14 C13 C 0 1 N N N N N N -4.789 -3.830 -9.179  3.179  -3.868 0.358  C14 A1MA8 14 
A1MA8 C15 C14 C 0 1 N N N N N N 2.886  -4.299 -9.193  2.539  4.247  0.278  C15 A1MA8 15 
A1MA8 C16 C15 C 0 1 N N N N N N -6.281 -3.486 -9.093  4.564  -3.346 0.642  C16 A1MA8 16 
A1MA8 O17 O1  O 0 1 N N N N N N -4.428 -4.931 -9.473  2.963  -5.061 0.388  O17 A1MA8 17 
A1MA8 C18 C16 C 0 1 N N N N N N 4.399  -4.128 -9.280  3.988  3.954  0.570  C18 A1MA8 18 
A1MA8 O19 O2  O 0 1 N N N N N N 2.393  -5.385 -9.204  2.139  5.392  0.282  O19 A1MA8 19 
A1MA8 C20 C17 C 0 1 N N N N N N -0.578 1.220  -7.513  -2.228 -0.227 -1.191 C20 A1MA8 20 
A1MA8 C21 C18 C 0 1 N N N N N N -1.222 2.326  -8.351  -3.124 -0.286 0.049  C21 A1MA8 21 
A1MA8 N22 N2  N 0 1 N N N N N N -1.184 3.595  -7.623  -4.528 -0.401 -0.367 N22 A1MA8 22 
A1MA8 C23 C19 C 0 1 N N N N N N -2.230 4.573  -7.925  -5.419 -0.461 0.799  C23 A1MA8 23 
A1MA8 C24 C20 C 0 1 N N N N N N -2.447 4.775  -9.427  -5.742 0.960  1.267  C24 A1MA8 24 
A1MA8 C25 C21 C 0 1 N N N N N N -3.533 4.201  -7.213  -6.715 -1.178 0.415  C25 A1MA8 25 
A1MA8 H26 H1  H 0 1 N N N N N N -5.229 -1.266 -8.341  0.666  -4.485 -0.398 H26 A1MA8 26 
A1MA8 H27 H2  H 0 1 N N N N N N -3.521 0.459  -7.874  -1.151 -2.948 -0.912 H27 A1MA8 27 
A1MA8 H28 H3  H 0 1 N N N N N N -2.130 -4.057 -9.369  3.275  -1.172 0.418  H28 A1MA8 28 
A1MA8 H29 H4  H 0 1 N N N N N N 2.179  0.193  -8.194  -1.592 2.635  -0.963 H29 A1MA8 29 
A1MA8 H30 H5  H 0 1 N N N N N N 3.660  -1.701 -8.785  -0.040 4.448  -0.479 H30 A1MA8 30 
A1MA8 H31 H6  H 0 1 N N N N N N 0.220  -4.203 -9.388  3.056  1.601  0.393  H31 A1MA8 31 
A1MA8 H34 H7  H 0 1 N N N N N N -6.878 -4.378 -9.335  4.545  -2.256 0.658  H34 A1MA8 32 
A1MA8 H32 H8  H 0 1 N N N N N N -6.521 -3.149 -8.074  4.901  -3.718 1.609  H32 A1MA8 33 
A1MA8 H33 H9  H 0 1 N N N N N N -6.514 -2.684 -9.809  5.247  -3.686 -0.137 H33 A1MA8 34 
A1MA8 H36 H10 H 0 1 N N N N N N 4.877  -5.116 -9.347  4.140  2.875  0.611  H36 A1MA8 35 
A1MA8 H37 H11 H 0 1 N N N N N N 4.650  -3.538 -10.174 4.611  4.378  -0.217 H37 A1MA8 36 
A1MA8 H35 H12 H 0 1 N N N N N N 4.761  -3.606 -8.382  4.262  4.396  1.528  H35 A1MA8 37 
A1MA8 H38 H13 H 0 1 N N N N N N 0.490  1.455  -7.398  -2.501 0.639  -1.794 H38 A1MA8 38 
A1MA8 H39 H14 H 0 1 N N N N N N -1.061 1.214  -6.525  -2.360 -1.135 -1.778 H39 A1MA8 39 
A1MA8 H40 H15 H 0 1 N N N N N N -2.268 2.059  -8.563  -2.852 -1.152 0.652  H40 A1MA8 40 
A1MA8 H41 H16 H 0 1 N N N N N N -0.672 2.433  -9.297  -2.992 0.623  0.636  H41 A1MA8 41 
A1MA8 H50 H17 H 0 1 N N N N N N -1.243 3.384  -6.647  -4.787 0.357  -0.981 H50 A1MA8 42 
A1MA8 H42 H19 H 0 1 N N N N N N -1.909 5.542  -7.516  -4.927 -1.006 1.605  H42 A1MA8 43 
A1MA8 H44 H20 H 0 1 N N N N N N -3.242 5.518  -9.586  -6.404 0.915  2.133  H44 A1MA8 44 
A1MA8 H45 H21 H 0 1 N N N N N N -1.514 5.132  -9.887  -4.819 1.471  1.541  H45 A1MA8 45 
A1MA8 H43 H22 H 0 1 N N N N N N -2.741 3.820  -9.887  -6.234 1.505  0.462  H43 A1MA8 46 
A1MA8 H46 H23 H 0 1 N N N N N N -3.338 4.064  -6.139  -6.484 -2.190 0.081  H46 A1MA8 47 
A1MA8 H48 H24 H 0 1 N N N N N N -4.270 5.006  -7.353  -7.376 -1.223 1.280  H48 A1MA8 48 
A1MA8 H47 H25 H 0 1 N N N N N N -3.928 3.265  -7.636  -7.207 -0.633 -0.391 H47 A1MA8 49 
# 
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 
A1MA8 O17 C14 DOUB N N 1  
A1MA8 C24 C23 SING N N 2  
A1MA8 C18 C15 SING N N 3  
A1MA8 O19 C15 DOUB N N 4  
A1MA8 C15 C12 SING N N 5  
A1MA8 C14 C16 SING N N 6  
A1MA8 C14 C1  SING N N 7  
A1MA8 C13 C12 DOUB Y N 8  
A1MA8 C13 C9  SING Y N 9  
A1MA8 C12 C11 SING Y N 10 
A1MA8 C6  C1  DOUB Y N 11 
A1MA8 C6  C5  SING Y N 12 
A1MA8 C1  C2  SING Y N 13 
A1MA8 C9  C5  SING Y N 14 
A1MA8 C9  C8  DOUB Y N 15 
A1MA8 C11 C10 DOUB Y N 16 
A1MA8 C5  C4  DOUB Y N 17 
A1MA8 C2  C3  DOUB Y N 18 
A1MA8 C10 C8  SING Y N 19 
A1MA8 C8  N7  SING Y N 20 
A1MA8 C21 N22 SING N N 21 
A1MA8 C21 C20 SING N N 22 
A1MA8 C4  C3  SING Y N 23 
A1MA8 C4  N7  SING Y N 24 
A1MA8 N7  C20 SING N N 25 
A1MA8 C23 N22 SING N N 26 
A1MA8 C23 C25 SING N N 27 
A1MA8 C2  H26 SING N N 28 
A1MA8 C3  H27 SING N N 29 
A1MA8 C6  H28 SING N N 30 
A1MA8 C10 H29 SING N N 31 
A1MA8 C11 H30 SING N N 32 
A1MA8 C13 H31 SING N N 33 
A1MA8 C16 H34 SING N N 34 
A1MA8 C16 H32 SING N N 35 
A1MA8 C16 H33 SING N N 36 
A1MA8 C18 H36 SING N N 37 
A1MA8 C18 H37 SING N N 38 
A1MA8 C18 H35 SING N N 39 
A1MA8 C20 H38 SING N N 40 
A1MA8 C20 H39 SING N N 41 
A1MA8 C21 H40 SING N N 42 
A1MA8 C21 H41 SING N N 43 
A1MA8 N22 H50 SING N N 44 
A1MA8 C23 H42 SING N N 45 
A1MA8 C24 H44 SING N N 46 
A1MA8 C24 H45 SING N N 47 
A1MA8 C24 H43 SING N N 48 
A1MA8 C25 H46 SING N N 49 
A1MA8 C25 H48 SING N N 50 
A1MA8 C25 H47 SING N N 51 
# 
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 
A1MA8 InChI            InChI                1.06  "InChI=1S/C21H24N2O2/c1-13(2)22-9-10-23-20-7-5-16(14(3)24)11-18(20)19-12-17(15(4)25)6-8-21(19)23/h5-8,11-13,22H,9-10H2,1-4H3" 
A1MA8 InChIKey         InChI                1.06  JKCSODVERGVDLT-UHFFFAOYSA-N                                                                                                   
A1MA8 SMILES_CANONICAL CACTVS               3.385 "CC(C)NCCn1c2ccc(cc2c3cc(ccc13)C(C)=O)C(C)=O"                                                                                 
A1MA8 SMILES           CACTVS               3.385 "CC(C)NCCn1c2ccc(cc2c3cc(ccc13)C(C)=O)C(C)=O"                                                                                 
A1MA8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)NCCn1c2ccc(cc2c3c1ccc(c3)C(=O)C)C(=O)C"                                                                                 
A1MA8 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)NCCn1c2ccc(cc2c3c1ccc(c3)C(=O)C)C(=O)C"                                                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1MA8 
_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        "1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1MA8 "Create component" 2025-07-25 PDBJ 
A1MA8 "Initial release"  2025-08-06 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1MA8 
_pdbx_chem_comp_synonyms.name         "1-[6-ethanoyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
