data_A1BIV
# 
_chem_comp.id                                    A1BIV 
_chem_comp.name                                  "6-(4-chlorophenyl)-1-methyl-5-[(3S)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H17 Cl N4 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-02 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        420.848 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BIV 
_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        9EJO 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BIV C5   C1  C  0 1 N N S N N N -17.807 -25.989 -23.692 -0.002 -1.278 0.305  C5   A1BIV 1  
A1BIV C6   C2  C  0 1 Y N N N N N -18.467 -27.301 -24.063 -0.144 0.215  0.153  C6   A1BIV 2  
A1BIV C7   C3  C  0 1 Y N N N N N -19.631 -27.736 -23.467 0.862  1.118  0.018  C7   A1BIV 3  
A1BIV C8   C4  C  0 1 Y N N N N N -20.495 -27.126 -22.448 2.305  0.798  -0.004 C8   A1BIV 4  
A1BIV C10  C5  C  0 1 Y N N N N N -21.801 -27.326 -20.442 4.484  1.083  -0.973 C10  A1BIV 5  
A1BIV C13  C6  C  0 1 Y N N N N N -21.763 -25.245 -21.625 4.188  -0.382 0.907  C13  A1BIV 6  
A1BIV C17  C7  C  0 1 Y N N N N N -18.033 -28.340 -24.930 -1.388 0.974  0.114  C17  A1BIV 7  
A1BIV C21  C8  C  0 1 N N N N N N -17.811 -30.704 -26.419 -3.326 2.901  -0.019 C21  A1BIV 8  
A1BIV C24  C9  C  0 1 N N N N N N -19.811 -31.630 -25.274 -1.684 4.672  -0.266 C24  A1BIV 9  
A1BIV C26  C10 C  0 1 Y N N N N N -18.796 -24.316 -25.480 -0.694 -2.005 -2.145 C26  A1BIV 10 
A1BIV C28  C11 C  0 1 Y N N N N N -17.173 -22.921 -26.586 -2.519 -3.552 -2.247 C28  A1BIV 11 
A1BIV C1   C12 C  0 1 N N N N N N -14.163 -25.176 -24.110 -2.488 -3.266 2.242  C1   A1BIV 12 
A1BIV N2   N1  N  0 1 N N N N N N -15.617 -25.260 -24.111 -1.627 -2.594 1.265  N2   A1BIV 13 
A1BIV C3   C13 C  0 1 N N N N N N -16.324 -26.167 -23.370 -0.642 -1.743 1.596  C3   A1BIV 14 
A1BIV O4   O1  O  0 1 N N N N N N -15.836 -27.008 -22.639 -0.325 -1.409 2.718  O4   A1BIV 15 
A1BIV C9   C14 C  0 1 Y N N N N N -20.950 -27.876 -21.380 3.138  1.385  -0.957 C9   A1BIV 16 
A1BIV C11  C15 C  0 1 Y N N N N N -22.196 -26.015 -20.578 5.009  0.199  -0.045 C11  A1BIV 17 
A1BIV CL12 CL1 CL 0 0 N N N N N N -23.305 -25.340 -19.423 6.702  -0.182 -0.076 CL12 A1BIV 18 
A1BIV C14  C16 C  0 1 Y N N N N N -20.907 -25.801 -22.560 2.841  -0.088 0.932  C14  A1BIV 19 
A1BIV N15  N2  N  0 1 Y N N N N N -19.916 -28.997 -23.934 0.320  2.381  -0.095 N15  A1BIV 20 
A1BIV C16  C17 C  0 1 Y N N N N N -18.952 -29.358 -24.811 -1.032 2.314  -0.039 C16  A1BIV 21 
A1BIV C18  C18 C  0 1 N N N N N N -16.932 -28.463 -25.847 -2.806 0.628  0.201  C18  A1BIV 22 
A1BIV O19  O2  O  0 1 N N N N N N -16.064 -27.611 -26.059 -3.158 -0.530 0.336  O19  A1BIV 23 
A1BIV N20  N3  N  0 1 N N N N N N -16.909 -29.670 -26.523 -3.716 1.625  0.129  N20  A1BIV 24 
A1BIV O22  O3  O  0 1 N N N N N N -17.721 -31.704 -27.112 -4.177 3.768  -0.077 O22  A1BIV 25 
A1BIV N23  N4  N  0 1 N N N N N N -18.865 -30.532 -25.502 -2.034 3.259  -0.105 N23  A1BIV 26 
A1BIV C25  C19 C  0 1 Y N N N N N -17.779 -24.891 -24.729 -0.781 -1.999 -0.771 C25  A1BIV 27 
A1BIV C27  C20 C  0 1 Y N N N N N -18.489 -23.331 -26.407 -1.565 -2.784 -2.888 C27  A1BIV 28 
A1BIV C29  C21 C  0 1 Y N N N N N -16.147 -23.491 -25.839 -2.608 -3.548 -0.870 C29  A1BIV 29 
A1BIV C30  C22 C  0 1 Y N N N N N -16.466 -24.482 -24.913 -1.735 -2.767 -0.115 C30  A1BIV 30 
A1BIV H1   H1  H  0 1 N N N N N N -18.305 -25.598 -22.792 1.048  -1.566 0.274  H1   A1BIV 31 
A1BIV H2   H2  H  0 1 N N N N N N -22.153 -27.919 -19.610 5.130  1.537  -1.710 H2   A1BIV 32 
A1BIV H3   H3  H  0 1 N N N N N N -22.085 -24.218 -21.720 4.603  -1.071 1.628  H3   A1BIV 33 
A1BIV H4   H4  H  0 1 N N N N N N -20.561 -31.320 -24.532 -2.595 5.271  -0.294 H4   A1BIV 34 
A1BIV H5   H5  H  0 1 N N N N N N -20.313 -31.883 -26.219 -1.065 4.991  0.572  H5   A1BIV 35 
A1BIV H6   H6  H  0 1 N N N N N N -19.268 -32.510 -24.900 -1.133 4.807  -1.197 H6   A1BIV 36 
A1BIV H7   H7  H  0 1 N N N N N N -19.819 -24.634 -25.343 0.052  -1.404 -2.642 H7   A1BIV 37 
A1BIV H8   H8  H  0 1 N N N N N N -16.945 -22.154 -27.311 -3.198 -4.159 -2.827 H8   A1BIV 38 
A1BIV H9   H9  H  0 1 N N N N N N -13.754 -25.898 -23.388 -2.200 -2.964 3.249  H9   A1BIV 39 
A1BIV H10  H10 H  0 1 N N N N N N -13.782 -25.408 -25.115 -3.527 -2.988 2.062  H10  A1BIV 40 
A1BIV H11  H11 H  0 1 N N N N N N -13.855 -24.159 -23.827 -2.379 -4.346 2.141  H11  A1BIV 41 
A1BIV H12  H12 H  0 1 N N N N N N -20.636 -28.904 -21.278 2.730  2.075  -1.681 H12  A1BIV 42 
A1BIV H13  H13 H  0 1 N N N N N N -20.555 -25.200 -23.386 2.202  -0.542 1.675  H13  A1BIV 43 
A1BIV H14  H14 H  0 1 N N N N N N -20.704 -29.554 -23.670 0.832  3.197  -0.201 H14  A1BIV 44 
A1BIV H15  H15 H  0 1 N N N N N N -16.150 -29.807 -27.160 -4.661 1.415  0.187  H15  A1BIV 45 
A1BIV H16  H16 H  0 1 N N N N N N -19.277 -22.880 -26.993 -1.499 -2.791 -3.966 H16  A1BIV 46 
A1BIV H17  H17 H  0 1 N N N N N N -15.124 -23.172 -25.974 -3.356 -4.151 -0.377 H17  A1BIV 47 
# 
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 
A1BIV O22 C21  DOUB N N 1  
A1BIV C28 C27  DOUB Y N 2  
A1BIV C28 C29  SING Y N 3  
A1BIV N20 C21  SING N N 4  
A1BIV N20 C18  SING N N 5  
A1BIV C21 N23  SING N N 6  
A1BIV C27 C26  SING Y N 7  
A1BIV O19 C18  DOUB N N 8  
A1BIV C18 C17  SING N N 9  
A1BIV C29 C30  DOUB Y N 10 
A1BIV N23 C24  SING N N 11 
A1BIV N23 C16  SING N N 12 
A1BIV C26 C25  DOUB Y N 13 
A1BIV C17 C16  DOUB Y N 14 
A1BIV C17 C6   SING Y N 15 
A1BIV C30 C25  SING Y N 16 
A1BIV C30 N2   SING N N 17 
A1BIV C16 N15  SING Y N 18 
A1BIV C25 C5   SING N N 19 
A1BIV N2  C1   SING N N 20 
A1BIV N2  C3   SING N N 21 
A1BIV C6  C5   SING N N 22 
A1BIV C6  C7   DOUB Y N 23 
A1BIV N15 C7   SING Y N 24 
A1BIV C5  C3   SING N N 25 
A1BIV C7  C8   SING N N 26 
A1BIV C3  O4   DOUB N N 27 
A1BIV C14 C8   DOUB Y N 28 
A1BIV C14 C13  SING Y N 29 
A1BIV C8  C9   SING Y N 30 
A1BIV C13 C11  DOUB Y N 31 
A1BIV C9  C10  DOUB Y N 32 
A1BIV C11 C10  SING Y N 33 
A1BIV C11 CL12 SING N N 34 
A1BIV C5  H1   SING N N 35 
A1BIV C10 H2   SING N N 36 
A1BIV C13 H3   SING N N 37 
A1BIV C24 H4   SING N N 38 
A1BIV C24 H5   SING N N 39 
A1BIV C24 H6   SING N N 40 
A1BIV C26 H7   SING N N 41 
A1BIV C28 H8   SING N N 42 
A1BIV C1  H9   SING N N 43 
A1BIV C1  H10  SING N N 44 
A1BIV C1  H11  SING N N 45 
A1BIV C9  H12  SING N N 46 
A1BIV C14 H13  SING N N 47 
A1BIV N15 H14  SING N N 48 
A1BIV N20 H15  SING N N 49 
A1BIV C27 H16  SING N N 50 
A1BIV C29 H17  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 
A1BIV SMILES           ACDLabs              14.52   "Clc1ccc(cc1)c1[NH]c2c(C(=O)NC(=O)N2C)c1C1c2ccccc2N(C)C1=O"                                                                                                         
A1BIV InChI            InChI                1.06    "InChI=1S/C22H17ClN4O3/c1-26-14-6-4-3-5-13(14)15(21(26)29)16-17-19(27(2)22(30)25-20(17)28)24-18(16)11-7-9-12(23)10-8-11/h3-10,15,24H,1-2H3,(H,25,28,30)/t15-/m0/s1" 
A1BIV InChIKey         InChI                1.06    AHQASKURDHESBQ-HNNXBMFYSA-N                                                                                                                                         
A1BIV SMILES_CANONICAL CACTVS               3.385   "CN1C(=O)NC(=O)c2c1[nH]c(c3ccc(Cl)cc3)c2[C@H]4C(=O)N(C)c5ccccc45"                                                                                                   
A1BIV SMILES           CACTVS               3.385   "CN1C(=O)NC(=O)c2c1[nH]c(c3ccc(Cl)cc3)c2[CH]4C(=O)N(C)c5ccccc45"                                                                                                    
A1BIV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1c2ccccc2[C@H](C1=O)c3c4c([nH]c3c5ccc(cc5)Cl)N(C(=O)NC4=O)C"                                                                                                     
A1BIV SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1c2ccccc2C(C1=O)c3c4c([nH]c3c5ccc(cc5)Cl)N(C(=O)NC4=O)C"                                                                                                         
# 
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 
A1BIV "SYSTEMATIC NAME" ACDLabs              14.52   "6-(4-chlorophenyl)-1-methyl-5-[(3S)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl]-1H-pyrrolo[2,3-d]pyrimidine-2,4(3H,7H)-dione" 
A1BIV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-(4-chlorophenyl)-1-methyl-5-[(3~{S})-1-methyl-2-oxidanylidene-3~{H}-indol-3-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BIV "Create component" 2024-12-02 RCSB 
A1BIV "Initial release"  2025-02-26 RCSB 
# 
