data_P2V
# 
_chem_comp.id                                    P2V 
_chem_comp.name                                  "~{N}-[(2-phenylphenyl)methyl]-5-piperidin-4-ylsulfanyl-3-propan-2-yl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H30 N6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-09-29 
_chem_comp.pdbx_modified_date                    2023-03-24 
_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                        458.622 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     P2V 
_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        8B54 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.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 
P2V C10 C1  C 0 1 N N N -49.802 -33.948 26.248 -1.809 0.071  0.845  C10 P2V 1  
P2V C13 C2  C 0 1 Y N N -50.970 -36.710 28.739 -4.812 1.536  2.605  C13 P2V 2  
P2V C15 C3  C 0 1 Y N N -51.602 -37.450 26.565 -4.629 2.577  0.456  C15 P2V 3  
P2V C17 C4  C 0 1 Y N N -51.054 -36.087 24.602 -2.791 1.962  -1.112 C17 P2V 4  
P2V C20 C5  C 0 1 Y N N -51.146 -35.869 21.800 -1.475 2.240  -3.532 C20 P2V 5  
P2V C21 C6  C 0 1 Y N N -51.871 -34.976 22.590 -1.942 0.998  -3.140 C21 P2V 6  
P2V C22 C7  C 0 1 Y N N -51.850 -35.061 23.987 -2.599 0.854  -1.935 C22 P2V 7  
P2V C24 C8  C 0 1 Y N N -45.763 -33.932 25.349 1.928  -1.393 -0.119 C24 P2V 8  
P2V C26 C9  C 0 1 N N N -46.085 -34.759 22.406 0.203  -3.477 -0.530 C26 P2V 9  
P2V C28 C10 C 0 1 N N N -45.816 -35.435 20.114 -1.515 -5.249 -0.909 C28 P2V 10 
P2V C01 C11 C 0 1 N N N -42.897 -29.774 26.611 5.963  2.412  -0.834 C01 P2V 11 
P2V C02 C12 C 0 1 N N N -42.985 -31.038 27.574 5.532  1.407  0.236  C02 P2V 12 
P2V C03 C13 C 0 1 N N N -42.052 -32.180 27.102 6.291  1.688  1.535  C03 P2V 13 
P2V C04 C14 C 0 1 Y N N -44.509 -31.425 27.713 4.051  1.538  0.481  C04 P2V 14 
P2V N05 N1  N 0 1 Y N N -45.370 -30.902 28.573 3.403  2.640  0.907  N05 P2V 15 
P2V N06 N2  N 0 1 Y N N -46.581 -31.499 28.380 2.138  2.438  1.020  N06 P2V 16 
P2V C07 C15 C 0 1 Y N N -46.495 -32.368 27.384 1.832  1.205  0.687  C07 P2V 17 
P2V C08 C16 C 0 1 Y N N -47.469 -33.224 26.765 0.621  0.390  0.606  C08 P2V 18 
P2V N09 N3  N 0 1 N N N -48.896 -33.277 27.158 -0.612 0.910  0.935  N09 P2V 19 
P2V C11 C17 C 0 1 Y N N -50.398 -35.280 26.849 -3.030 0.905  1.134  C11 P2V 20 
P2V C12 C18 C 0 1 Y N N -50.395 -35.511 28.233 -3.690 0.771  2.339  C12 P2V 21 
P2V C14 C19 C 0 1 Y N N -51.580 -37.681 27.929 -5.281 2.434  1.665  C14 P2V 22 
P2V C16 C20 C 0 1 Y N N -51.007 -36.244 26.024 -3.496 1.813  0.185  C16 P2V 23 
P2V C18 C21 C 0 1 Y N N -50.329 -36.981 23.812 -2.314 3.210  -1.509 C18 P2V 24 
P2V C19 C22 C 0 1 Y N N -50.359 -36.892 22.408 -1.658 3.342  -2.717 C19 P2V 25 
P2V N23 N4  N 0 1 Y N N -47.012 -34.021 25.740 0.749  -0.866 0.205  N23 P2V 26 
P2V S25 S1  S 0 1 N N N -45.381 -35.055 24.041 1.963  -3.074 -0.645 S25 P2V 27 
P2V C27 C23 C 0 1 N N N -46.052 -35.963 21.540 -0.035 -4.891 -1.065 C27 P2V 28 
P2V N29 N5  N 0 1 N N N -46.662 -34.232 19.908 -1.891 -5.173 0.509  N29 P2V 29 
P2V C30 C24 C 0 1 N N N -47.767 -33.963 20.913 -1.717 -3.811 1.032  C30 P2V 30 
P2V C31 C25 C 0 1 N N N -47.438 -34.209 22.402 -0.243 -3.411 0.934  C31 P2V 31 
P2V N32 N6  N 0 1 Y N N -44.801 -33.185 25.869 3.067  -0.736 -0.076 N32 P2V 32 
P2V C33 C26 C 0 1 Y N N -45.194 -32.369 26.918 3.103  0.556  0.313  C33 P2V 33 
P2V H1  H1  H 0 1 N N N -49.256 -34.193 25.325 -1.885 -0.348 -0.159 H1  P2V 34 
P2V H2  H2  H 0 1 N N N -50.633 -33.266 26.013 -1.741 -0.738 1.572  H2  P2V 35 
P2V H3  H3  H 0 1 N N N -50.935 -36.883 29.805 -5.325 1.427  3.549  H3  P2V 36 
P2V H4  H4  H 0 1 N N N -52.063 -38.168 25.903 -4.997 3.279  -0.277 H4  P2V 37 
P2V H5  H5  H 0 1 N N N -51.181 -35.785 20.724 -0.961 2.348  -4.476 H5  P2V 38 
P2V H6  H6  H 0 1 N N N -52.459 -34.205 22.115 -1.797 0.141  -3.781 H6  P2V 39 
P2V H7  H7  H 0 1 N N N -52.420 -34.370 24.590 -2.963 -0.116 -1.630 H7  P2V 40 
P2V H8  H8  H 0 1 N N N -45.418 -34.010 21.955 -0.374 -2.763 -1.118 H8  P2V 41 
P2V H9  H9  H 0 1 N N N -46.089 -36.210 19.382 -2.121 -4.548 -1.483 H9  P2V 42 
P2V H10 H10 H 0 1 N N N -44.756 -35.169 19.988 -1.685 -6.261 -1.276 H10 P2V 43 
P2V H11 H11 H 0 1 N N N -43.571 -28.986 26.977 5.739  3.423  -0.494 H11 P2V 44 
P2V H12 H12 H 0 1 N N N -41.864 -29.395 26.597 7.034  2.317  -1.012 H12 P2V 45 
P2V H13 H13 H 0 1 N N N -43.194 -30.067 25.593 5.422  2.211  -1.759 H13 P2V 46 
P2V H14 H14 H 0 1 N N N -42.639 -30.714 28.566 5.756  0.396  -0.104 H14 P2V 47 
P2V H15 H15 H 0 1 N N N -42.140 -33.034 27.790 6.067  2.699  1.875  H15 P2V 48 
P2V H16 H16 H 0 1 N N N -42.342 -32.495 26.089 5.984  0.972  2.297  H16 P2V 49 
P2V H17 H17 H 0 1 N N N -41.012 -31.823 27.092 7.362  1.593  1.357  H17 P2V 50 
P2V H18 H18 H 0 1 N N N -45.167 -30.192 29.247 3.838  3.484  1.105  H18 P2V 51 
P2V H19 H19 H 0 1 N N N -49.216 -32.335 27.263 -0.687 1.832  1.226  H19 P2V 52 
P2V H20 H20 H 0 1 N N N -49.961 -34.787 28.907 -3.330 0.067  3.075  H20 P2V 53 
P2V H21 H21 H 0 1 N N N -52.015 -38.573 28.354 -6.160 3.026  1.876  H21 P2V 54 
P2V H22 H22 H 0 1 N N N -49.737 -37.751 24.285 -2.457 4.071  -0.874 H22 P2V 55 
P2V H23 H23 H 0 1 N N N -49.796 -37.586 21.801 -1.291 4.310  -3.027 H23 P2V 56 
P2V H24 H24 H 0 1 N N N -47.008 -36.504 21.597 0.240  -4.932 -2.119 H24 P2V 57 
P2V H25 H25 H 0 1 N N N -45.233 -36.632 21.843 0.572  -5.600 -0.502 H25 P2V 58 
P2V H26 H26 H 0 1 N N N -46.056 -33.437 19.912 -2.836 -5.496 0.650  H26 P2V 59 
P2V H28 H28 H 0 1 N N N -48.061 -32.908 20.808 -2.322 -3.117 0.449  H28 P2V 60 
P2V H29 H29 H 0 1 N N N -48.618 -34.608 20.651 -2.032 -3.780 2.075  H29 P2V 61 
P2V H30 H30 H 0 1 N N N -47.473 -33.265 22.966 0.361  -4.096 1.529  H30 P2V 62 
P2V H31 H31 H 0 1 N N N -48.148 -34.926 22.841 -0.116 -2.394 1.307  H31 P2V 63 
# 
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 
P2V N29 C28 SING N N 1  
P2V N29 C30 SING N N 2  
P2V C28 C27 SING N N 3  
P2V C30 C31 SING N N 4  
P2V C27 C26 SING N N 5  
P2V C20 C19 DOUB Y N 6  
P2V C20 C21 SING Y N 7  
P2V C31 C26 SING N N 8  
P2V C26 S25 SING N N 9  
P2V C19 C18 SING Y N 10 
P2V C21 C22 DOUB Y N 11 
P2V C18 C17 DOUB Y N 12 
P2V C22 C17 SING Y N 13 
P2V S25 C24 SING N N 14 
P2V C17 C16 SING N N 15 
P2V C24 N23 SING Y N 16 
P2V C24 N32 DOUB Y N 17 
P2V N23 C08 DOUB Y N 18 
P2V N32 C33 SING Y N 19 
P2V C16 C15 DOUB Y N 20 
P2V C16 C11 SING Y N 21 
P2V C10 C11 SING N N 22 
P2V C10 N09 SING N N 23 
P2V C15 C14 SING Y N 24 
P2V C01 C02 SING N N 25 
P2V C08 N09 SING N N 26 
P2V C08 C07 SING Y N 27 
P2V C11 C12 DOUB Y N 28 
P2V C33 C07 SING Y N 29 
P2V C33 C04 DOUB Y N 30 
P2V C03 C02 SING N N 31 
P2V C07 N06 DOUB Y N 32 
P2V C02 C04 SING N N 33 
P2V C04 N05 SING Y N 34 
P2V C14 C13 DOUB Y N 35 
P2V C12 C13 SING Y N 36 
P2V N06 N05 SING Y N 37 
P2V C10 H1  SING N N 38 
P2V C10 H2  SING N N 39 
P2V C13 H3  SING N N 40 
P2V C15 H4  SING N N 41 
P2V C20 H5  SING N N 42 
P2V C21 H6  SING N N 43 
P2V C22 H7  SING N N 44 
P2V C26 H8  SING N N 45 
P2V C28 H9  SING N N 46 
P2V C28 H10 SING N N 47 
P2V C01 H11 SING N N 48 
P2V C01 H12 SING N N 49 
P2V C01 H13 SING N N 50 
P2V C02 H14 SING N N 51 
P2V C03 H15 SING N N 52 
P2V C03 H16 SING N N 53 
P2V C03 H17 SING N N 54 
P2V N05 H18 SING N N 55 
P2V N09 H19 SING N N 56 
P2V C12 H20 SING N N 57 
P2V C14 H21 SING N N 58 
P2V C18 H22 SING N N 59 
P2V C19 H23 SING N N 60 
P2V C27 H24 SING N N 61 
P2V C27 H25 SING N N 62 
P2V N29 H26 SING N N 63 
P2V C30 H28 SING N N 64 
P2V C30 H29 SING N N 65 
P2V C31 H30 SING N N 66 
P2V C31 H31 SING N N 67 
# 
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 
P2V InChI            InChI                1.06    "InChI=1S/C26H30N6S/c1-17(2)22-23-24(32-31-22)25(30-26(29-23)33-20-12-14-27-15-13-20)28-16-19-10-6-7-11-21(19)18-8-4-3-5-9-18/h3-11,17,20,27H,12-16H2,1-2H3,(H,31,32)(H,28,29,30)" 
P2V InChIKey         InChI                1.06    JSWSIHXBXVQRFW-UHFFFAOYSA-N                                                                                                                                                        
P2V SMILES_CANONICAL CACTVS               3.385   "CC(C)c1[nH]nc2c(NCc3ccccc3c4ccccc4)nc(SC5CCNCC5)nc12"                                                                                                                             
P2V SMILES           CACTVS               3.385   "CC(C)c1[nH]nc2c(NCc3ccccc3c4ccccc4)nc(SC5CCNCC5)nc12"                                                                                                                             
P2V SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(C)c1c2c(c(nc(n2)SC3CCNCC3)NCc4ccccc4c5ccccc5)n[nH]1"                                                                                                                           
P2V SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(C)c1c2c(c(nc(n2)SC3CCNCC3)NCc4ccccc4c5ccccc5)n[nH]1"                                                                                                                           
# 
_pdbx_chem_comp_identifier.comp_id           P2V 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   3.1.0.0 
_pdbx_chem_comp_identifier.identifier        "~{N}-[(2-phenylphenyl)methyl]-5-piperidin-4-ylsulfanyl-3-propan-2-yl-2~{H}-pyrazolo[4,3-d]pyrimidin-7-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
P2V "Create component" 2022-09-29 PDBE 
P2V "Initial release"  2023-03-29 RCSB 
# 
