data_1IY
# 
_chem_comp.id                                    1IY 
_chem_comp.name                                  "N,N-dimethyl-3-[5-(2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H23 N5 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-06-26 
_chem_comp.pdbx_modified_date                    2022-06-24 
_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                        397.494 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1IY 
_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        7F5E 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
1IY C10 C1  C 0 1 Y N N 4.982  -3.955  29.076 -4.061 -0.002 -0.063 C10  1IY 1  
1IY C13 C2  C 0 1 Y N N 4.432  -4.579  31.619 -2.064 -1.787 -0.072 C13  1IY 2  
1IY C17 C3  C 0 1 N N N 6.839  -4.183  26.666 -5.817 1.360  1.685  C17  1IY 3  
1IY C20 C4  C 0 1 N N N 11.849 -7.398  36.413 6.700  -0.203 0.625  C20  1IY 4  
1IY C22 C5  C 0 1 N N N 11.995 -9.345  34.981 7.828  -0.417 -1.506 C22  1IY 5  
1IY C26 C6  C 0 1 Y N N 3.756  -4.872  32.857 -1.256 -3.003 -0.109 C26  1IY 6  
1IY C01 C7  C 0 1 Y N N 7.037  -4.953  33.389 0.552  -0.670 0.853  C01  1IY 7  
1IY C02 C8  C 0 1 Y N N 7.064  -4.757  32.007 -0.401 0.079  0.151  C02  1IY 8  
1IY C03 C9  C 0 1 Y N N 8.299  -4.594  31.387 -0.042 1.285  -0.439 C03  1IY 9  
1IY C04 C10 C 0 1 Y N N 9.500  -4.682  32.128 1.272  1.738  -0.326 C04  1IY 10 
1IY C05 C11 C 0 1 Y N N 9.466  -4.907  33.473 2.220  0.975  0.382  C05  1IY 11 
1IY C06 C12 C 0 1 Y N N 8.210  -5.051  34.115 1.838  -0.231 0.965  C06  1IY 12 
1IY C07 C13 C 0 1 Y N N 10.873 -4.601  31.780 1.983  2.925  -0.806 C07  1IY 13 
1IY C08 C14 C 0 1 Y N N 11.595 -4.779  32.953 3.253  2.819  -0.384 C08  1IY 14 
1IY C12 C15 C 0 1 Y N N 3.398  -4.306  30.742 -3.407 -2.204 -0.177 C12  1IY 15 
1IY C14 C16 C 0 1 Y N N 5.799  -4.560  31.152 -1.793 -0.414 0.038  C14  1IY 16 
1IY C18 C17 C 0 1 N N N 11.147 -5.192  35.310 4.667  1.215  0.939  C18  1IY 17 
1IY C19 C18 C 0 1 N N N 12.139 -6.357  35.338 5.390  0.262  -0.014 C19  1IY 18 
1IY C23 C19 C 0 1 N N N 10.705 -9.387  36.978 8.530  -1.768 0.377  C23  1IY 19 
1IY C25 C20 C 0 1 Y N N 2.371  -4.754  32.641 -2.110 -4.034 -0.229 C25  1IY 20 
1IY N09 N1  N 0 1 Y N N 10.742 -4.952  33.938 3.412  1.660  0.327  N09  1IY 21 
1IY N11 N2  N 0 1 Y N N 3.723  -3.981  29.471 -4.362 -1.279 -0.168 N11  1IY 22 
1IY N15 N3  N 0 1 Y N N 6.003  -4.205  29.883 -2.820 0.434  0.038  N15  1IY 23 
1IY N21 N4  N 0 1 N N N 11.154 -8.557  35.873 7.394  -1.118 -0.290 N21  1IY 24 
1IY N24 N5  N 0 1 Y N N 2.190  -4.421  31.377 -3.398 -3.569 -0.271 N24  1IY 25 
1IY O27 O1  O 0 1 N N N 4.182  -3.840  26.475 -4.772 2.368  -0.554 O27  1IY 26 
1IY O28 O2  O 0 1 N N N 5.295  -2.041  27.291 -6.418 0.535  -0.780 O28  1IY 27 
1IY S16 S1  S 0 1 N N N 5.301  -3.497  27.347 -5.372 1.176  -0.064 S16  1IY 28 
1IY H1  H1  H 0 0 N N N 7.680  -3.923  27.325 -6.630 2.080  1.779  H172 1IY 29 
1IY H2  H2  H 0 0 N N N 6.753  -5.277  26.596 -6.136 0.397  2.082  H173 1IY 30 
1IY H3  H3  H 0 0 N N N 7.015  -3.764  25.664 -4.951 1.715  2.244  H171 1IY 31 
1IY H4  H4  H 0 0 N N N 12.801 -7.728  36.854 7.333  0.662  0.825  H201 1IY 32 
1IY H5  H5  H 0 0 N N N 11.223 -6.939  37.192 6.484  -0.719 1.561  H202 1IY 33 
1IY H6  H6  H 0 0 N N N 11.424 -10.205 34.602 8.509  0.391  -1.237 H223 1IY 34 
1IY H7  H7  H 0 0 N N N 12.320 -8.720  34.136 8.339  -1.118 -2.167 H222 1IY 35 
1IY H8  H8  H 0 0 N N N 12.877 -9.704  35.531 6.958  -0.004 -2.018 H221 1IY 36 
1IY H9  H9  H 0 0 N N N 4.231  -5.137  33.790 -0.179 -3.062 -0.052 H261 1IY 37 
1IY H10 H10 H 0 0 N N N 6.087  -5.029  33.898 0.264  -1.604 1.312  H011 1IY 38 
1IY H11 H11 H 0 0 N N N 8.341  -4.398  30.326 -0.774 1.866  -0.981 H031 1IY 39 
1IY H12 H12 H 0 0 N N N 8.169  -5.238  35.178 2.561  -0.817 1.512  H061 1IY 40 
1IY H13 H13 H 0 0 N N N 11.279 -4.433  30.793 1.566  3.733  -1.389 H071 1IY 41 
1IY H14 H14 H 0 0 N N N 12.671 -4.776  33.041 4.033  3.540  -0.576 H081 1IY 42 
1IY H15 H15 H 0 0 N N N 11.626 -4.289  35.717 4.451  0.699  1.875  H181 1IY 43 
1IY H16 H16 H 0 0 N N N 10.265 -5.444  35.917 5.300  2.079  1.139  H182 1IY 44 
1IY H17 H17 H 0 0 N N N 12.113 -6.856  34.358 5.605  0.778  -0.950 H192 1IY 45 
1IY H18 H18 H 0 0 N N N 13.145 -5.949  35.515 4.756  -0.602 -0.213 H191 1IY 46 
1IY H19 H19 H 0 0 N N N 10.070 -8.791  37.651 9.236  -1.009 0.714  H232 1IY 47 
1IY H20 H20 H 0 0 N N N 10.127 -10.237 36.587 8.171  -2.337 1.234  H231 1IY 48 
1IY H21 H21 H 0 0 N N N 11.578 -9.761  37.533 9.026  -2.440 -0.324 H233 1IY 49 
1IY H22 H22 H 0 0 N N N 1.596  -4.908  33.377 -1.823 -5.074 -0.284 H251 1IY 50 
1IY H23 H24 H 0 1 N N N 1.300  -4.274  30.945 -4.188 -4.126 -0.354 H2   1IY 51 
# 
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 
1IY O27 S16 DOUB N N 1  
1IY C17 S16 SING N N 2  
1IY O28 S16 DOUB N N 3  
1IY S16 C10 SING N N 4  
1IY C10 N11 DOUB Y N 5  
1IY C10 N15 SING Y N 6  
1IY N11 C12 SING Y N 7  
1IY N15 C14 DOUB Y N 8  
1IY C12 N24 SING Y N 9  
1IY C12 C13 DOUB Y N 10 
1IY C14 C13 SING Y N 11 
1IY C14 C02 SING N N 12 
1IY N24 C25 SING Y N 13 
1IY C03 C02 DOUB Y N 14 
1IY C03 C04 SING Y N 15 
1IY C13 C26 SING Y N 16 
1IY C07 C04 SING Y N 17 
1IY C07 C08 DOUB Y N 18 
1IY C02 C01 SING Y N 19 
1IY C04 C05 DOUB Y N 20 
1IY C25 C26 DOUB Y N 21 
1IY C08 N09 SING Y N 22 
1IY C01 C06 DOUB Y N 23 
1IY C05 N09 SING Y N 24 
1IY C05 C06 SING Y N 25 
1IY N09 C18 SING N N 26 
1IY C22 N21 SING N N 27 
1IY C18 C19 SING N N 28 
1IY C19 C20 SING N N 29 
1IY N21 C20 SING N N 30 
1IY N21 C23 SING N N 31 
1IY C17 H1  SING N N 32 
1IY C17 H2  SING N N 33 
1IY C17 H3  SING N N 34 
1IY C20 H4  SING N N 35 
1IY C20 H5  SING N N 36 
1IY C22 H6  SING N N 37 
1IY C22 H7  SING N N 38 
1IY C22 H8  SING N N 39 
1IY C26 H9  SING N N 40 
1IY C01 H10 SING N N 41 
1IY C03 H11 SING N N 42 
1IY C06 H12 SING N N 43 
1IY C07 H13 SING N N 44 
1IY C08 H14 SING N N 45 
1IY C18 H15 SING N N 46 
1IY C18 H16 SING N N 47 
1IY C19 H17 SING N N 48 
1IY C19 H18 SING N N 49 
1IY C23 H19 SING N N 50 
1IY C23 H20 SING N N 51 
1IY C23 H21 SING N N 52 
1IY C25 H22 SING N N 53 
1IY N24 H23 SING N N 54 
# 
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 
1IY InChI            InChI                1.03  "InChI=1S/C20H23N5O2S/c1-24(2)10-4-11-25-12-8-14-13-15(5-6-17(14)25)18-16-7-9-21-19(16)23-20(22-18)28(3,26)27/h5-9,12-13H,4,10-11H2,1-3H3,(H,21,22,23)" 
1IY InChIKey         InChI                1.03  PNAZPTARVAORJD-UHFFFAOYSA-N                                                                                                                             
1IY SMILES_CANONICAL CACTVS               3.385 "CN(C)CCCn1ccc2cc(ccc12)c3nc(nc4[nH]ccc34)[S](C)(=O)=O"                                                                                                 
1IY SMILES           CACTVS               3.385 "CN(C)CCCn1ccc2cc(ccc12)c3nc(nc4[nH]ccc34)[S](C)(=O)=O"                                                                                                 
1IY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)CCCn1ccc2c1ccc(c2)c3c4cc[nH]c4nc(n3)S(=O)(=O)C"                                                                                                   
1IY SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)CCCn1ccc2c1ccc(c2)c3c4cc[nH]c4nc(n3)S(=O)(=O)C"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           1IY 
_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        "~{N},~{N}-dimethyl-3-[5-(2-methylsulfonyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)indol-1-yl]propan-1-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 
1IY "Create component" 2021-06-26 PDBJ 
1IY "Initial release"  2022-06-29 RCSB 
# 
