data_3CI
# 
_chem_comp.id                                    3CI 
_chem_comp.name                                  "1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-N-[(1S)-1-phenylethyl]indole-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H28 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-07-12 
_chem_comp.pdbx_modified_date                    2023-04-14 
_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                        480.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3CI 
_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        7F89 
_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 
3CI C10 C1  C 0 1 Y N N -27.543 6.701  51.687 2.760   1.214  0.448  C10 3CI 1  
3CI C13 C2  C 0 1 Y N N -29.501 6.079  53.612 3.220   -0.377 -1.766 C13 3CI 2  
3CI C15 C3  C 0 1 Y N N -26.192 6.630  55.065 0.385   3.124  -0.383 C15 3CI 3  
3CI C17 C4  C 0 1 Y N N -23.970 6.004  55.617 -1.983  3.021  -0.067 C17 3CI 4  
3CI C20 C5  C 0 1 Y N N -21.914 5.245  55.552 -4.080  2.272  0.228  C20 3CI 5  
3CI C21 C6  C 0 1 Y N N -22.469 5.026  54.302 -3.303  1.153  0.163  C21 3CI 6  
3CI C22 C7  C 0 1 N N N -21.828 4.353  53.102 -3.758  -0.240 0.266  C22 3CI 7  
3CI C26 C8  C 0 1 Y N N -19.578 2.345  52.245 -6.964  -1.989 0.126  C26 3CI 8  
3CI C28 C9  C 0 1 Y N N -18.530 0.686  53.625 -8.724  -3.141 -1.019 C28 3CI 9  
3CI C1  C10 C 0 1 N N N -34.994 6.992  53.219 10.274  -0.306 0.847  C01 3CI 10 
3CI C2  C11 C 0 1 N N N -33.696 7.504  52.598 9.493   -1.616 0.721  C02 3CI 11 
3CI C3  C12 C 0 1 N N N -33.667 7.316  51.061 8.109   -1.329 0.199  C03 3CI 12 
3CI C6  C13 C 0 1 Y N N -31.107 6.921  50.758 5.999   -0.256 0.408  C06 3CI 13 
3CI C9  C14 C 0 1 Y N N -28.974 6.758  51.394 3.988   0.557  0.276  C09 3CI 14 
3CI C11 C15 C 0 1 Y N N -27.217 6.286  53.014 1.771   1.052  -0.507 C11 3CI 15 
3CI C12 C16 C 0 1 Y N N -28.199 6.006  53.945 2.025   0.235  -1.631 C12 3CI 16 
3CI C14 C17 C 0 1 Y N N -26.043 6.137  53.751 0.460   1.727  -0.351 C14 3CI 17 
3CI C16 C18 C 0 1 Y N N -25.192 6.583  56.012 -0.815  3.759  -0.241 C16 3CI 18 
3CI C19 C19 C 0 1 N N N -22.682 6.246  57.691 -3.802  4.754  0.128  C19 3CI 19 
3CI C25 C20 C 0 1 N N S -19.774 3.801  51.835 -5.520  -1.900 0.545  C25 3CI 20 
3CI C27 C21 C 0 1 Y N N -18.711 2.020  53.286 -7.399  -3.059 -0.635 C27 3CI 21 
3CI C29 C22 C 0 1 Y N N -19.210 -0.316 52.942 -9.615  -2.153 -0.642 C29 3CI 22 
3CI C30 C23 C 0 1 Y N N -20.071 0.021  51.907 -9.183  -1.090 0.128  C30 3CI 23 
3CI C31 C24 C 0 1 Y N N -20.254 1.349  51.552 -7.857  -1.005 0.507  C31 3CI 24 
3CI C32 C25 C 0 1 N N N -18.430 4.456  51.523 -5.378  -2.377 1.992  C32 3CI 25 
3CI C33 C26 C 0 1 Y N N -23.805 5.501  54.345 -1.917  1.618  -0.029 C33 3CI 26 
3CI C34 C27 C 0 1 Y N N -24.851 5.541  53.367 -0.694  0.972  -0.174 C34 3CI 27 
3CI C36 C28 C 0 1 N N N -33.390 8.928  53.087 10.220  -2.552 -0.247 C36 3CI 28 
3CI N5  N1  N 0 1 N N N -32.461 7.059  50.207 7.282   -0.522 0.892  N05 3CI 29 
3CI N7  N2  N 0 1 Y N N -31.077 6.531  51.977 5.493   -0.736 -0.709 N07 3CI 30 
3CI N8  N3  N 0 1 Y N N -29.785 6.450  52.373 4.190   -0.228 -0.824 N08 3CI 31 
3CI N18 N4  N 0 1 Y N N -22.829 5.835  56.312 -3.305  3.376  0.098  N18 3CI 32 
3CI N24 N5  N 0 1 N N N -20.402 4.455  52.953 -5.066  -0.511 0.442  N24 3CI 33 
3CI N35 N6  N 0 1 Y N N -29.821 7.065  50.321 5.100   0.521  1.004  N35 3CI 34 
3CI O4  O1  O 0 1 N N N -34.737 7.398  50.540 7.740   -1.823 -0.845 O04 3CI 35 
3CI O23 O2  O 0 1 N N N -22.482 3.745  52.308 -2.953  -1.150 0.194  O23 3CI 36 
3CI H1  H1  H 0 1 N N N -26.790 6.954  50.956 2.587   1.834  1.316  H1  3CI 37 
3CI H2  H2  H 0 1 N N N -30.279 5.845  54.323 3.406   -0.999 -2.628 H2  3CI 38 
3CI H3  H3  H 0 1 N N N -27.140 7.067  55.343 1.285   3.705  -0.517 H3  3CI 39 
3CI H4  H4  H 0 1 N N N -20.912 4.982  55.856 -5.150  2.278  0.370  H4  3CI 40 
3CI H5  H5  H 0 1 N N N -17.855 0.424  54.426 -9.063  -3.976 -1.613 H5  3CI 41 
3CI H6  H6  H 0 1 N N N -34.966 7.147  54.308 9.756   0.360  1.537  H6  3CI 42 
3CI H7  H7  H 0 1 N N N -35.846 7.541  52.792 11.275  -0.514 1.225  H7  3CI 43 
3CI H8  H8  H 0 1 N N N -35.105 5.919  53.004 10.346  0.169  -0.131 H8  3CI 44 
3CI H9  H9  H 0 1 N N N -32.893 6.866  52.996 9.421   -2.091 1.700  H9  3CI 45 
3CI H10 H10 H 0 1 N N N -27.919 5.726  54.950 1.266   0.107  -2.388 H10 3CI 46 
3CI H11 H11 H 0 1 N N N -25.338 6.971  57.009 -0.858  4.838  -0.262 H11 3CI 47 
3CI H12 H12 H 0 1 N N N -23.619 6.705  58.039 -4.060  5.070  -0.883 H12 3CI 48 
3CI H13 H13 H 0 1 N N N -22.451 5.368  58.312 -4.687  4.807  0.762  H13 3CI 49 
3CI H14 H14 H 0 1 N N N -21.864 6.977  57.770 -3.029  5.410  0.528  H14 3CI 50 
3CI H15 H15 H 0 1 N N N -20.419 3.848  50.945 -4.913  -2.529 -0.106 H15 3CI 51 
3CI H16 H16 H 0 1 N N N -18.186 2.796  53.823 -6.702  -3.830 -0.929 H16 3CI 52 
3CI H17 H17 H 0 1 N N N -19.069 -1.351 53.215 -10.651 -2.217 -0.943 H17 3CI 53 
3CI H18 H18 H 0 1 N N N -20.601 -0.755 51.375 -9.880  -0.318 0.422  H18 3CI 54 
3CI H19 H19 H 0 1 N N N -20.919 1.607  50.741 -7.518  -0.169 1.102  H19 3CI 55 
3CI H20 H20 H 0 1 N N N -18.591 5.504  51.230 -5.984  -1.747 2.643  H20 3CI 56 
3CI H21 H21 H 0 1 N N N -17.789 4.420  52.416 -5.715  -3.410 2.069  H21 3CI 57 
3CI H22 H22 H 0 1 N N N -17.942 3.916  50.699 -4.332  -2.312 2.295  H22 3CI 58 
3CI H23 H23 H 0 1 N N N -24.718 5.127  52.378 -0.641  -0.106 -0.149 H23 3CI 59 
3CI H24 H24 H 0 1 N N N -33.435 8.957  54.186 11.221  -2.760 0.131  H24 3CI 60 
3CI H25 H25 H 0 1 N N N -32.384 9.222  52.754 9.664   -3.485 -0.336 H25 3CI 61 
3CI H26 H26 H 0 1 N N N -34.132 9.626  52.671 10.292  -2.077 -1.225 H26 3CI 62 
3CI H27 H27 H 0 1 N N N -32.585 6.978  49.218 7.577   -0.126 1.727  H27 3CI 63 
3CI H28 H28 H 0 1 N N N -19.856 4.971  53.614 -5.708  0.214  0.500  H28 3CI 64 
# 
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 
3CI N5  C6  SING N N 1  
3CI N5  C3  SING N N 2  
3CI N35 C6  SING Y N 3  
3CI N35 C9  DOUB Y N 4  
3CI O4  C3  DOUB N N 5  
3CI C6  N7  DOUB Y N 6  
3CI C3  C2  SING N N 7  
3CI C9  C10 SING Y N 8  
3CI C9  N8  SING Y N 9  
3CI C32 C25 SING N N 10 
3CI C31 C30 DOUB Y N 11 
3CI C31 C26 SING Y N 12 
3CI C10 C11 DOUB Y N 13 
3CI C25 C26 SING N N 14 
3CI C25 N24 SING N N 15 
3CI C30 C29 SING Y N 16 
3CI N7  N8  SING Y N 17 
3CI C26 C27 DOUB Y N 18 
3CI O23 C22 DOUB N N 19 
3CI N8  C13 SING Y N 20 
3CI C2  C36 SING N N 21 
3CI C2  C1  SING N N 22 
3CI C29 C28 DOUB Y N 23 
3CI N24 C22 SING N N 24 
3CI C11 C14 SING N N 25 
3CI C11 C12 SING Y N 26 
3CI C22 C21 SING N N 27 
3CI C27 C28 SING Y N 28 
3CI C34 C14 DOUB Y N 29 
3CI C34 C33 SING Y N 30 
3CI C13 C12 DOUB Y N 31 
3CI C14 C15 SING Y N 32 
3CI C21 C33 SING Y N 33 
3CI C21 C20 DOUB Y N 34 
3CI C33 C17 DOUB Y N 35 
3CI C15 C16 DOUB Y N 36 
3CI C20 N18 SING Y N 37 
3CI C17 C16 SING Y N 38 
3CI C17 N18 SING Y N 39 
3CI N18 C19 SING N N 40 
3CI C10 H1  SING N N 41 
3CI C13 H2  SING N N 42 
3CI C15 H3  SING N N 43 
3CI C20 H4  SING N N 44 
3CI C28 H5  SING N N 45 
3CI C1  H6  SING N N 46 
3CI C1  H7  SING N N 47 
3CI C1  H8  SING N N 48 
3CI C2  H9  SING N N 49 
3CI C12 H10 SING N N 50 
3CI C16 H11 SING N N 51 
3CI C19 H12 SING N N 52 
3CI C19 H13 SING N N 53 
3CI C19 H14 SING N N 54 
3CI C25 H15 SING N N 55 
3CI C27 H16 SING N N 56 
3CI C29 H17 SING N N 57 
3CI C30 H18 SING N N 58 
3CI C31 H19 SING N N 59 
3CI C32 H20 SING N N 60 
3CI C32 H21 SING N N 61 
3CI C32 H22 SING N N 62 
3CI C34 H23 SING N N 63 
3CI C36 H24 SING N N 64 
3CI C36 H25 SING N N 65 
3CI C36 H26 SING N N 66 
3CI N5  H27 SING N N 67 
3CI N24 H28 SING N N 68 
# 
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 
3CI InChI            InChI                1.03  "InChI=1S/C28H28N6O2/c1-17(2)26(35)31-28-30-25-15-21(12-13-34(25)32-28)20-10-11-24-22(14-20)23(16-33(24)4)27(36)29-18(3)19-8-6-5-7-9-19/h5-18H,1-4H3,(H,29,36)(H,31,32,35)/t18-/m0/s1" 
3CI InChIKey         InChI                1.03  XYAYQAFPZOGMAA-SFHVURJKSA-N                                                                                                                                                            
3CI SMILES_CANONICAL CACTVS               3.385 "CC(C)C(=O)Nc1nn2ccc(cc2n1)c3ccc4n(C)cc(C(=O)N[C@@H](C)c5ccccc5)c4c3"                                                                                                                  
3CI SMILES           CACTVS               3.385 "CC(C)C(=O)Nc1nn2ccc(cc2n1)c3ccc4n(C)cc(C(=O)N[CH](C)c5ccccc5)c4c3"                                                                                                                    
3CI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](c1ccccc1)NC(=O)c2cn(c3c2cc(cc3)c4ccn5c(c4)nc(n5)NC(=O)C(C)C)C"                                                                                                                
3CI SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)C(=O)Nc1nc2cc(ccn2n1)c3ccc4c(c3)c(cn4C)C(=O)NC(C)c5ccccc5"                                                                                                                       
# 
_pdbx_chem_comp_identifier.comp_id           3CI 
_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        "1-methyl-5-[2-(2-methylpropanoylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-~{N}-[(1~{S})-1-phenylethyl]indole-3-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3CI "Create component" 2021-07-12 PDBJ 
3CI "Initial release"  2023-04-19 RCSB 
# 
