data_A1BLV
# 
_chem_comp.id                                    A1BLV 
_chem_comp.name                                  "(1R)-1-({(6M)-2-(methylamino)-6-[3-(pyrrolidin-1-yl)phenyl]pyrimidin-4-yl}amino)-2,3-dihydro-1H-indene-4-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H26 N6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-17 
_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                        410.514 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BLV 
_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        9MK7 
_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 
A1BLV C5  C1  C 0 1 Y N N N N N -18.932 -25.880 -25.436 -1.182 1.624  -0.491 C5  A1BLV 1  
A1BLV C7  C2  C 0 1 N N R N N N -19.875 -27.339 -23.623 -2.969 0.206  -1.437 C7  A1BLV 2  
A1BLV C8  C3  C 0 1 N N N N N N -20.005 -28.872 -23.709 -4.214 0.417  -2.324 C8  A1BLV 3  
A1BLV C10 C4  C 0 1 Y N N N N N -21.247 -28.065 -21.833 -4.812 -0.678 -0.241 C10 A1BLV 4  
A1BLV C13 C5  C 0 1 Y N N N N N -22.298 -25.554 -21.216 -3.345 -2.203 1.557  C13 A1BLV 5  
A1BLV C15 C6  C 0 1 Y N N N N N -22.136 -27.917 -20.756 -5.465 -1.438 0.734  C15 A1BLV 6  
A1BLV C20 C7  C 0 1 Y N N N N N -18.171 -23.179 -27.976 1.988  -0.384 -0.208 C20 A1BLV 7  
A1BLV C21 C8  C 0 1 Y N N N N N -17.090 -22.319 -28.198 3.297  -0.192 0.226  C21 A1BLV 8  
A1BLV C22 C9  C 0 1 Y N N N N N -17.146 -21.331 -29.191 4.205  -1.238 0.161  C22 A1BLV 9  
A1BLV C24 C10 C 0 1 N N N N N N -14.783 -20.551 -28.671 6.446  -1.986 -0.092 C24 A1BLV 10 
A1BLV C26 C11 C 0 1 N N N N N N -14.386 -19.371 -30.739 7.504  0.192  -0.060 C26 A1BLV 11 
A1BLV C28 C12 C 0 1 Y N N N N N -18.311 -21.205 -29.961 3.808  -2.473 -0.338 C28 A1BLV 12 
A1BLV C1  C13 C 0 1 N N N N N N -15.271 -26.210 -23.660 -0.012 5.266  0.959  C1  A1BLV 13 
A1BLV N2  N1  N 0 1 N N N N N N -15.589 -25.232 -24.671 0.929  4.145  0.886  N2  A1BLV 14 
A1BLV C3  C14 C 0 1 Y N N N N N -16.795 -25.117 -25.240 0.511  2.921  0.392  C3  A1BLV 15 
A1BLV N4  N2  N 0 1 Y N N N N N -17.757 -25.937 -24.792 -0.744 2.783  -0.010 N4  A1BLV 16 
A1BLV N6  N3  N 0 1 N N N N N N -19.950 -26.619 -24.886 -2.496 1.489  -0.909 N6  A1BLV 17 
A1BLV C9  C15 C 0 1 N N N N N N -20.612 -29.323 -22.365 -5.371 0.223  -1.321 C9  A1BLV 18 
A1BLV C11 C16 C 0 1 Y N N N N N -20.892 -26.947 -22.578 -3.434 -0.688 -0.307 C11 A1BLV 19 
A1BLV C12 C17 C 0 1 Y N N N N N -21.420 -25.696 -22.274 -2.703 -1.450 0.591  C12 A1BLV 20 
A1BLV C14 C18 C 0 1 Y N N N N N -22.659 -26.658 -20.459 -4.722 -2.202 1.634  C14 A1BLV 21 
A1BLV C16 C19 C 0 1 N N N N N N -22.392 -29.029 -19.877 -6.895 -1.432 0.808  C16 A1BLV 22 
A1BLV N17 N4  N 0 1 N N N N N N -22.576 -29.939 -19.206 -8.030 -1.427 0.867  N17 A1BLV 23 
A1BLV C18 C20 C 0 1 Y N N N N N -19.142 -25.028 -26.530 -0.300 0.547  -0.573 C18 A1BLV 24 
A1BLV C19 C21 C 0 1 Y N N N N N -18.072 -24.211 -26.906 1.011  0.730  -0.141 C19 A1BLV 25 
A1BLV N23 N5  N 0 1 N N N N N N -16.015 -20.527 -29.466 5.520  -1.050 0.595  N23 A1BLV 26 
A1BLV C25 C22 C 0 1 N N N N N N -13.701 -20.285 -29.698 7.831  -1.313 0.083  C25 A1BLV 27 
A1BLV C27 C23 C 0 1 N N N N N N -15.899 -19.649 -30.634 5.999  0.309  0.261  C27 A1BLV 28 
A1BLV C29 C24 C 0 1 Y N N N N N -19.380 -22.056 -29.742 2.509  -2.662 -0.768 C29 A1BLV 29 
A1BLV C30 C25 C 0 1 Y N N N N N -19.315 -23.033 -28.760 1.599  -1.625 -0.711 C30 A1BLV 30 
A1BLV N31 N6  N 0 1 Y N N N N N -16.895 -24.255 -26.265 1.375  1.921  0.334  N31 A1BLV 31 
A1BLV H1  H1  H 0 1 N N N N N N -18.884 -27.137 -23.190 -2.178 -0.282 -2.006 H1  A1BLV 32 
A1BLV H2  H2  H 0 1 N N N N N N -20.667 -29.153 -24.541 -4.227 1.423  -2.742 H2  A1BLV 33 
A1BLV H3  H3  H 0 1 N N N N N N -19.017 -29.332 -23.855 -4.258 -0.333 -3.115 H3  A1BLV 34 
A1BLV H4  H4  H 0 1 N N N N N N -22.703 -24.582 -20.979 -2.766 -2.793 2.253  H4  A1BLV 35 
A1BLV H5  H5  H 0 1 N N N N N N -16.199 -22.418 -27.595 3.604  0.769  0.613  H5  A1BLV 36 
A1BLV H6  H6  H 0 1 N N N N N N -14.641 -21.532 -28.194 6.431  -2.964 0.388  H6  A1BLV 37 
A1BLV H7  H7  H 0 1 N N N N N N -14.796 -19.767 -27.900 6.192  -2.073 -1.148 H7  A1BLV 38 
A1BLV H8  H8  H 0 1 N N N N N N -14.025 -19.609 -31.750 8.089  0.775  0.652  H8  A1BLV 39 
A1BLV H9  H9  H 0 1 N N N N N N -14.177 -18.315 -30.514 7.702  0.527  -1.078 H9  A1BLV 40 
A1BLV H10 H10 H 0 1 N N N N N N -18.374 -20.444 -30.725 4.515  -3.288 -0.384 H10 A1BLV 41 
A1BLV H11 H11 H 0 1 N N N N N N -14.219 -26.097 -23.358 0.494  6.139  1.371  H11 A1BLV 42 
A1BLV H12 H12 H 0 1 N N N N N N -15.922 -26.059 -22.786 -0.380 5.497  -0.040 H12 A1BLV 43 
A1BLV H13 H13 H 0 1 N N N N N N -15.429 -27.220 -24.065 -0.850 4.995  1.601  H13 A1BLV 44 
A1BLV H14 H14 H 0 1 N N N N N N -14.949 -25.398 -25.421 1.845  4.260  1.184  H14 A1BLV 45 
A1BLV H15 H15 H 0 1 N N N N N N -20.715 -25.983 -24.785 -3.103 2.243  -0.852 H15 A1BLV 46 
A1BLV H16 H16 H 0 1 N N N N N N -21.365 -30.111 -22.517 -5.668 1.182  -0.897 H16 A1BLV 47 
A1BLV H17 H17 H 0 1 N N N N N N -19.831 -29.689 -21.683 -6.220 -0.254 -1.810 H17 A1BLV 48 
A1BLV H18 H18 H 0 1 N N N N N N -21.144 -24.835 -22.865 -1.625 -1.455 0.537  H18 A1BLV 49 
A1BLV H19 H19 H 0 1 N N N N N N -23.348 -26.543 -19.636 -5.223 -2.790 2.389  H19 A1BLV 50 
A1BLV H20 H20 H 0 1 N N N N N N -20.085 -25.004 -27.056 -0.626 -0.407 -0.963 H20 A1BLV 51 
A1BLV H21 H21 H 0 1 N N N N N N -13.365 -21.223 -30.163 8.240  -1.527 1.070  H21 A1BLV 52 
A1BLV H22 H22 H 0 1 N N N N N N -12.842 -19.776 -29.237 8.519  -1.634 -0.699 H22 A1BLV 53 
A1BLV H23 H23 H 0 1 N N N N N N -16.459 -18.715 -30.479 5.851  0.975  1.112  H23 A1BLV 54 
A1BLV H24 H24 H 0 1 N N N N N N -16.268 -20.152 -31.540 5.463  0.689  -0.608 H24 A1BLV 55 
A1BLV H25 H25 H 0 1 N N N N N N -20.273 -21.958 -30.341 2.204  -3.624 -1.155 H25 A1BLV 56 
A1BLV H26 H26 H 0 1 N N N N N N -20.159 -23.688 -28.601 0.585  -1.777 -1.049 H26 A1BLV 57 
# 
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 
A1BLV C26 C27 SING N N 1  
A1BLV C26 C25 SING N N 2  
A1BLV C27 N23 SING N N 3  
A1BLV C28 C29 DOUB Y N 4  
A1BLV C28 C22 SING Y N 5  
A1BLV C29 C30 SING Y N 6  
A1BLV C25 C24 SING N N 7  
A1BLV N23 C22 SING N N 8  
A1BLV N23 C24 SING N N 9  
A1BLV C22 C21 DOUB Y N 10 
A1BLV C30 C20 DOUB Y N 11 
A1BLV C21 C20 SING Y N 12 
A1BLV C20 C19 SING N N 13 
A1BLV C19 C18 DOUB Y N 14 
A1BLV C19 N31 SING Y N 15 
A1BLV C18 C5  SING Y N 16 
A1BLV N31 C3  DOUB Y N 17 
A1BLV C5  N6  SING N N 18 
A1BLV C5  N4  DOUB Y N 19 
A1BLV C3  N4  SING Y N 20 
A1BLV C3  N2  SING N N 21 
A1BLV N6  C7  SING N N 22 
A1BLV N2  C1  SING N N 23 
A1BLV C8  C7  SING N N 24 
A1BLV C8  C9  SING N N 25 
A1BLV C7  C11 SING N N 26 
A1BLV C11 C12 DOUB Y N 27 
A1BLV C11 C10 SING Y N 28 
A1BLV C9  C10 SING N N 29 
A1BLV C12 C13 SING Y N 30 
A1BLV C10 C15 DOUB Y N 31 
A1BLV C13 C14 DOUB Y N 32 
A1BLV C15 C14 SING Y N 33 
A1BLV C15 C16 SING N N 34 
A1BLV C16 N17 TRIP N N 35 
A1BLV C7  H1  SING N N 36 
A1BLV C8  H2  SING N N 37 
A1BLV C8  H3  SING N N 38 
A1BLV C13 H4  SING N N 39 
A1BLV C21 H5  SING N N 40 
A1BLV C24 H6  SING N N 41 
A1BLV C24 H7  SING N N 42 
A1BLV C26 H8  SING N N 43 
A1BLV C26 H9  SING N N 44 
A1BLV C28 H10 SING N N 45 
A1BLV C1  H11 SING N N 46 
A1BLV C1  H12 SING N N 47 
A1BLV C1  H13 SING N N 48 
A1BLV N2  H14 SING N N 49 
A1BLV N6  H15 SING N N 50 
A1BLV C9  H16 SING N N 51 
A1BLV C9  H17 SING N N 52 
A1BLV C12 H18 SING N N 53 
A1BLV C14 H19 SING N N 54 
A1BLV C18 H20 SING N N 55 
A1BLV C25 H21 SING N N 56 
A1BLV C25 H22 SING N N 57 
A1BLV C27 H23 SING N N 58 
A1BLV C27 H24 SING N N 59 
A1BLV C29 H25 SING N N 60 
A1BLV C30 H26 SING N N 61 
# 
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 
A1BLV SMILES           ACDLabs              14.52   "N#Cc1cccc2c1CCC2Nc1cc(nc(NC)n1)c1cccc(c1)N1CCCC1"                                                                                                                                 
A1BLV InChI            InChI                1.06    "InChI=1S/C25H26N6/c1-27-25-29-23(17-6-4-8-19(14-17)31-12-2-3-13-31)15-24(30-25)28-22-11-10-20-18(16-26)7-5-9-21(20)22/h4-9,14-15,22H,2-3,10-13H2,1H3,(H2,27,28,29,30)/t22-/m1/s1" 
A1BLV InChIKey         InChI                1.06    AAOXHEZQAFYPKY-JOCHJYFZSA-N                                                                                                                                                        
A1BLV SMILES_CANONICAL CACTVS               3.385   "CNc1nc(N[C@@H]2CCc3c(cccc23)C#N)cc(n1)c4cccc(c4)N5CCCC5"                                                                                                                          
A1BLV SMILES           CACTVS               3.385   "CNc1nc(N[CH]2CCc3c(cccc23)C#N)cc(n1)c4cccc(c4)N5CCCC5"                                                                                                                            
A1BLV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CNc1nc(cc(n1)N[C@@H]2CCc3c2cccc3C#N)c4cccc(c4)N5CCCC5"                                                                                                                            
A1BLV SMILES           "OpenEye OEToolkits" 3.1.0.0 "CNc1nc(cc(n1)NC2CCc3c2cccc3C#N)c4cccc(c4)N5CCCC5"                                                                                                                                 
# 
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 
A1BLV "SYSTEMATIC NAME" ACDLabs              14.52   "(1R)-1-({(6M)-2-(methylamino)-6-[3-(pyrrolidin-1-yl)phenyl]pyrimidin-4-yl}amino)-2,3-dihydro-1H-indene-4-carbonitrile" 
A1BLV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{R})-1-[[2-(methylamino)-6-(3-pyrrolidin-1-ylphenyl)pyrimidin-4-yl]amino]-2,3-dihydro-1~{H}-indene-4-carbonitrile"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BLV "Create component" 2024-12-17 RCSB 
A1BLV "Initial release"  2025-02-26 RCSB 
# 
