data_A1IS8
# 
_chem_comp.id                                    A1IS8 
_chem_comp.name                                  "4-[(3~{S})-3-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrole-2-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H21 F N6 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-29 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        368.408 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IS8 
_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        9H8C 
_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 
A1IS8 N1  N1  N 0 1 Y N N N N N 7.816 59.751 51.732 -3.980 1.352  -0.795 N1  A1IS8 1  
A1IS8 N3  N2  N 0 1 N N N N N N 5.050 54.362 50.195 2.295  0.567  -0.282 N3  A1IS8 2  
A1IS8 C4  C1  C 0 1 Y N N N N N 6.817 59.059 52.309 -3.710 0.399  0.085  C4  A1IS8 3  
A1IS8 C5  C2  C 0 1 Y N N N N N 8.046 59.454 50.446 -3.017 1.894  -1.522 C5  A1IS8 4  
A1IS8 C6  C3  C 0 1 Y N N N N N 7.337 58.504 49.745 -1.714 1.455  -1.353 C6  A1IS8 5  
A1IS8 C7  C4  C 0 1 Y N N N N N 6.330 57.853 50.434 -1.466 0.457  -0.424 C7  A1IS8 6  
A1IS8 C8  C5  C 0 1 N N S N N N 5.543 56.710 49.838 -0.064 -0.052 -0.207 C8  A1IS8 7  
A1IS8 C10 C6  C 0 1 N N N N N N 4.976 55.213 47.875 1.660  -1.681 -0.988 C10 A1IS8 8  
A1IS8 C13 C7  C 0 1 N N N N N N 4.106 53.797 50.971 3.182  1.083  0.592  C13 A1IS8 9  
A1IS8 C15 C8  C 0 1 Y N N N N N 3.345 53.433 53.329 5.198  0.235  1.902  C15 A1IS8 10 
A1IS8 C17 C9  C 0 1 Y N N N N N 3.921 55.576 52.976 5.356  0.050  -0.333 C17 A1IS8 11 
A1IS8 N5  N3  N 0 1 N N N N N N 2.957 57.302 56.001 8.517  -1.390 -1.033 N5  A1IS8 12 
A1IS8 C18 C10 C 0 1 N N N N N N 3.161 56.501 55.210 7.624  -0.967 -0.472 C18 A1IS8 13 
A1IS8 C16 C11 C 0 1 Y N N N N N 3.394 55.474 54.240 6.499  -0.433 0.234  C16 A1IS8 14 
A1IS8 N4  N4  N 0 1 Y N N N N N 3.052 54.162 54.443 6.385  -0.319 1.602  N4  A1IS8 15 
A1IS8 C14 C12 C 0 1 Y N N N N N 3.877 54.287 52.376 4.521  0.482  0.724  C14 A1IS8 16 
A1IS8 O   O1  O 0 1 N N N N N N 3.355 52.922 50.563 2.877  2.044  1.272  O   A1IS8 17 
A1IS8 C11 C13 C 0 1 N N N N N N 5.245 54.008 48.780 2.674  -0.546 -1.164 C11 A1IS8 18 
A1IS8 C9  C14 C 0 1 N N N N N N 5.739 56.462 48.339 0.251  -1.138 -1.239 C9  A1IS8 19 
A1IS8 C12 C15 C 0 1 N N N N N N 5.929 55.450 50.618 0.930  1.103  -0.368 C12 A1IS8 20 
A1IS8 N2  N5  N 0 1 Y N N N N N 6.030 58.139 51.711 -2.475 -0.043 0.270  N2  A1IS8 21 
A1IS8 N   N6  N 0 1 N N N N N N 6.615 59.248 53.645 -4.741 -0.147 0.829  N   A1IS8 22 
A1IS8 C2  C16 C 0 1 N N N N N N 7.324 60.243 54.456 -4.845 -1.604 0.602  C2  A1IS8 23 
A1IS8 C1  C17 C 0 1 N N N N N N 6.820 59.962 55.864 -6.359 -1.914 0.704  C1  A1IS8 24 
A1IS8 C3  C18 C 0 1 N N N N N N 5.658 58.476 54.436 -6.031 0.475  0.479  C3  A1IS8 25 
A1IS8 C   C19 C 0 1 N N R N N N 5.472 59.316 55.642 -6.981 -0.659 0.038  C   A1IS8 26 
A1IS8 F   F1  F 0 1 N N N N N N 4.530 60.315 55.326 -8.276 -0.434 0.519  F   A1IS8 27 
A1IS8 H1  H1  H 0 1 N N N N N N 8.830 59.989 49.931 -3.244 2.670  -2.238 H1  A1IS8 28 
A1IS8 H2  H2  H 0 1 N N N N N N 7.556 58.279 48.712 -0.909 1.880  -1.934 H2  A1IS8 29 
A1IS8 H3  H3  H 0 1 N N N N N N 4.474 56.902 50.012 0.021  -0.468 0.797  H3  A1IS8 30 
A1IS8 H4  H4  H 0 1 N N N N N N 3.898 55.431 47.885 1.879  -2.471 -1.706 H4  A1IS8 31 
A1IS8 H5  H5  H 0 1 N N N N N N 5.290 54.965 46.850 1.721  -2.082 0.024  H5  A1IS8 32 
A1IS8 H6  H6  H 0 1 N N N N N N 3.189 52.371 53.209 4.833  0.447  2.897  H6  A1IS8 33 
A1IS8 H7  H7  H 0 1 N N N N N N 4.302 56.477 52.518 5.135  0.100  -1.388 H7  A1IS8 34 
A1IS8 H8  H8  H 0 1 N N N N N N 2.649 53.795 55.281 7.056  -0.594 2.246  H8  A1IS8 35 
A1IS8 H9  H9  H 0 1 N N N N N N 4.553 53.195 48.513 2.668  -0.209 -2.200 H9  A1IS8 36 
A1IS8 H10 H10 H 0 1 N N N N N N 6.282 53.671 48.632 3.670  -0.900 -0.898 H10 A1IS8 37 
A1IS8 H11 H11 H 0 1 N N N N N N 6.811 56.323 48.136 -0.473 -1.946 -1.139 H11 A1IS8 38 
A1IS8 H12 H12 H 0 1 N N N N N N 5.371 57.335 47.780 0.196  -0.723 -2.245 H12 A1IS8 39 
A1IS8 H13 H13 H 0 1 N N N N N N 6.976 55.187 50.405 0.773  1.832  0.427  H13 A1IS8 40 
A1IS8 H14 H14 H 0 1 N N N N N N 5.808 55.628 51.697 0.784  1.578  -1.338 H14 A1IS8 41 
A1IS8 H15 H15 H 0 1 N N N N N N 8.413 60.102 54.391 -4.470 -1.862 -0.389 H15 A1IS8 42 
A1IS8 H16 H16 H 0 1 N N N N N N 7.067 61.265 54.141 -4.293 -2.148 1.369  H16 A1IS8 43 
A1IS8 H17 H17 H 0 1 N N N N N N 7.499 59.279 56.394 -6.611 -2.817 0.147  H17 A1IS8 44 
A1IS8 H18 H18 H 0 1 N N N N N N 6.718 60.895 56.437 -6.671 -2.000 1.745  H18 A1IS8 45 
A1IS8 H19 H19 H 0 1 N N N N N N 4.710 58.346 53.894 -6.444 0.988  1.348  H19 A1IS8 46 
A1IS8 H20 H20 H 0 1 N N N N N N 6.067 57.490 54.700 -5.893 1.182  -0.340 H20 A1IS8 47 
A1IS8 H21 H21 H 0 1 N N N N N N 5.175 58.712 56.512 -6.984 -0.759 -1.047 H21 A1IS8 48 
# 
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 
A1IS8 C10 C9  SING N N 1  
A1IS8 C10 C11 SING N N 2  
A1IS8 C9  C8  SING N N 3  
A1IS8 C11 N3  SING N N 4  
A1IS8 C6  C7  DOUB Y N 5  
A1IS8 C6  C5  SING Y N 6  
A1IS8 C8  C7  SING N N 7  
A1IS8 C8  C12 SING N N 8  
A1IS8 N3  C12 SING N N 9  
A1IS8 N3  C13 SING N N 10 
A1IS8 C7  N2  SING Y N 11 
A1IS8 C5  N1  DOUB Y N 12 
A1IS8 O   C13 DOUB N N 13 
A1IS8 C13 C14 SING N N 14 
A1IS8 N2  C4  DOUB Y N 15 
A1IS8 N1  C4  SING Y N 16 
A1IS8 C4  N   SING N N 17 
A1IS8 C14 C17 SING Y N 18 
A1IS8 C14 C15 DOUB Y N 19 
A1IS8 C17 C16 DOUB Y N 20 
A1IS8 C15 N4  SING Y N 21 
A1IS8 N   C3  SING N N 22 
A1IS8 N   C2  SING N N 23 
A1IS8 C16 N4  SING Y N 24 
A1IS8 C16 C18 SING N N 25 
A1IS8 C3  C   SING N N 26 
A1IS8 C2  C1  SING N N 27 
A1IS8 C18 N5  TRIP N N 28 
A1IS8 F   C   SING N N 29 
A1IS8 C   C1  SING N N 30 
A1IS8 C5  H1  SING N N 31 
A1IS8 C6  H2  SING N N 32 
A1IS8 C8  H3  SING N N 33 
A1IS8 C10 H4  SING N N 34 
A1IS8 C10 H5  SING N N 35 
A1IS8 C15 H6  SING N N 36 
A1IS8 C17 H7  SING N N 37 
A1IS8 N4  H8  SING N N 38 
A1IS8 C11 H9  SING N N 39 
A1IS8 C11 H10 SING N N 40 
A1IS8 C9  H11 SING N N 41 
A1IS8 C9  H12 SING N N 42 
A1IS8 C12 H13 SING N N 43 
A1IS8 C12 H14 SING N N 44 
A1IS8 C2  H15 SING N N 45 
A1IS8 C2  H16 SING N N 46 
A1IS8 C1  H17 SING N N 47 
A1IS8 C1  H18 SING N N 48 
A1IS8 C3  H19 SING N N 49 
A1IS8 C3  H20 SING N N 50 
A1IS8 C   H21 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 
A1IS8 InChI            InChI                1.06  "InChI=1S/C19H21FN6O/c20-15-4-7-26(12-15)19-22-5-3-17(24-19)13-2-1-6-25(11-13)18(27)14-8-16(9-21)23-10-14/h3,5,8,10,13,15,23H,1-2,4,6-7,11-12H2/t13-,15+/m0/s1" 
A1IS8 InChIKey         InChI                1.06  IFZRSKADNXCPNJ-DZGCQCFKSA-N                                                                                                                                     
A1IS8 SMILES_CANONICAL CACTVS               3.385 "F[C@@H]1CCN(C1)c2nccc(n2)[C@H]3CCCN(C3)C(=O)c4c[nH]c(c4)C#N"                                                                                                   
A1IS8 SMILES           CACTVS               3.385 "F[CH]1CCN(C1)c2nccc(n2)[CH]3CCCN(C3)C(=O)c4c[nH]c(c4)C#N"                                                                                                      
A1IS8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1[C@H]2CCCN(C2)C(=O)c3cc([nH]c3)C#N)N4CC[C@H](C4)F"                                                                                                    
A1IS8 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cnc(nc1C2CCCN(C2)C(=O)c3cc([nH]c3)C#N)N4CCC(C4)F"                                                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1IS8 
_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        "4-[(3~{S})-3-[2-[(3~{R})-3-fluoranylpyrrolidin-1-yl]pyrimidin-4-yl]piperidin-1-yl]carbonyl-1~{H}-pyrrole-2-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 
A1IS8 "Create component" 2024-10-29 PDBE 
A1IS8 "Initial release"  2025-01-22 RCSB 
# 
