data_PRDCC_001020
# 
_chem_comp.id                                    PRD_001020 
_chem_comp.name                                  GDC0152 
_chem_comp.formula                               "C25 H34 N6 O3 S" 
_chem_comp.formula_weight                        498.641 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_001020 N1  N1  N 0 1 N N N -13.059 -3.692  0.595   -7.211 -2.077 0.690  MAA 1 N   polymer 1 1 1  ? ? ? 
PRD_001020 C1  C1  C 0 1 N N N -14.198 -4.387  1.255   -8.186 -2.310 1.764  MAA 1 CM  polymer 1 1 2  ? ? ? 
PRD_001020 C2  C2  C 0 1 N N S -13.132 -3.733  -0.886  -5.850 -1.957 1.232  MAA 1 CA  polymer 1 1 3  ? ? ? 
PRD_001020 C3  C3  C 0 1 N N N -12.223 -2.683  -1.526  -5.241 -3.351 1.394  MAA 1 CB  polymer 1 1 4  ? ? ? 
PRD_001020 C4  C4  C 0 1 N N N -12.760 -5.116  -1.348  -5.003 -1.144 0.287  MAA 1 C   polymer 1 1 5  ? ? ? 
PRD_001020 O1  O1  O 0 1 N N N -12.192 -5.882  -0.594  -5.485 -0.708 -0.737 MAA 1 O   polymer 1 1 6  ? ? ? 
PRD_001020 N2  N2  N 0 1 N N N -13.114 -5.459  -2.596  -3.710 -0.902 0.580  CHG 2 N   polymer 1 1 7  ? ? ? 
PRD_001020 C5  C5  C 0 1 N N S -12.914 -6.775  -3.204  -2.886 -0.112 -0.338 CHG 2 CA  polymer 1 1 8  ? ? ? 
PRD_001020 C6  C6  C 0 1 N N N -12.231 -6.603  -4.520  -1.436 -0.477 -0.153 CHG 2 C   polymer 1 1 9  ? ? ? 
PRD_001020 O2  O2  O 0 1 N N N -12.638 -5.770  -5.302  -0.998 -0.674 0.961  CHG 2 O   polymer 1 1 10 ? ? ? 
PRD_001020 C7  C7  C 0 1 N N N -14.300 -7.402  -3.499  -3.079 1.377  -0.045 CHG 2 C1  polymer 1 1 11 ? ? ? 
PRD_001020 C8  C8  C 0 1 N N N -15.220 -7.358  -2.253  -4.560 1.737  -0.185 CHG 2 C2  polymer 1 1 12 ? ? ? 
PRD_001020 C9  C9  C 0 1 N N N -14.778 -8.365  -1.170  -4.753 3.226  0.109  CHG 2 C3  polymer 1 1 13 ? ? ? 
PRD_001020 C10 C10 C 0 1 N N N -14.702 -9.787  -1.740  -3.930 4.052  -0.882 CHG 2 C4  polymer 1 1 14 ? ? ? 
PRD_001020 C11 C11 C 0 1 N N N -15.027 -9.815  -3.235  -2.450 3.692  -0.742 CHG 2 C5  polymer 1 1 15 ? ? ? 
PRD_001020 C12 C12 C 0 1 N N N -14.157 -8.839  -4.031  -2.257 2.203  -1.036 CHG 2 C6  polymer 1 1 16 ? ? ? 
PRD_001020 N3  N3  N 0 1 N N N -11.210 -7.401  -4.876  -0.626 -0.584 -1.224 PRO 3 N   polymer 1 1 17 ? ? ? 
PRD_001020 C13 C13 C 0 1 N N S -10.527 -7.267  -6.148  0.779  -1.019 -1.197 PRO 3 CA  polymer 1 1 18 ? ? ? 
PRD_001020 C14 C14 C 0 1 N N N -11.346 -7.712  -7.316  1.584  -0.094 -0.321 PRO 3 C   polymer 1 1 19 ? ? ? 
PRD_001020 O3  O3  O 0 1 N N N -12.232 -8.553  -7.190  1.045  0.841  0.230  PRO 3 O   polymer 1 1 20 ? ? ? 
PRD_001020 C15 C15 C 0 1 N N N -9.275  -8.183  -6.123  1.305  -0.961 -2.646 PRO 3 CB  polymer 1 1 21 ? ? ? 
PRD_001020 C16 C16 C 0 1 N N N -9.127  -8.607  -4.638  0.337  0.042  -3.327 PRO 3 CG  polymer 1 1 22 ? ? ? 
PRD_001020 C17 C17 C 0 1 N N N -10.570 -8.469  -4.088  -1.002 -0.291 -2.619 PRO 3 CD  polymer 1 1 23 ? ? ? 
PRD_001020 N4  N4  N 0 1 N N N -11.025 -7.118  -8.483  2.905  -0.307 -0.152 0DQ 4 N25 polymer 1 1 24 ? ? ? 
PRD_001020 C18 C18 C 0 1 Y N N -11.593 -7.494  -9.684  3.649  0.547  0.656  0DQ 4 C26 polymer 1 1 25 ? ? ? 
PRD_001020 C19 C19 C 0 1 Y N N -11.987 -6.814  -10.829 4.998  0.482  0.941  0DQ 4 C27 polymer 1 1 26 ? ? ? 
PRD_001020 N5  N5  N 0 1 Y N N -12.435 -7.606  -11.806 5.441  1.431  1.744  0DQ 4 N28 polymer 1 1 27 ? ? ? 
PRD_001020 N6  N6  N 0 1 Y N N -12.432 -8.875  -11.607 4.615  2.306  2.181  0DQ 4 N29 polymer 1 1 28 ? ? ? 
PRD_001020 S1  S1  S 0 1 Y N N -11.804 -9.163  -10.039 3.096  1.931  1.523  0DQ 4 S30 polymer 1 1 29 ? ? ? 
PRD_001020 C20 C20 C 0 1 Y N N -11.966 -5.340  -11.008 5.881  -0.573 0.387  0DQ 4 C31 polymer 1 1 30 ? ? ? 
PRD_001020 C21 C21 C 0 1 Y N N -12.448 -4.481  -10.014 7.202  -0.277 0.056  0DQ 4 C32 polymer 1 1 31 ? ? ? 
PRD_001020 C22 C22 C 0 1 Y N N -12.421 -3.115  -10.234 8.019  -1.263 -0.459 0DQ 4 C33 polymer 1 1 32 ? ? ? 
PRD_001020 C23 C23 C 0 1 Y N N -11.927 -2.599  -11.431 7.529  -2.543 -0.647 0DQ 4 C34 polymer 1 1 33 ? ? ? 
PRD_001020 C24 C24 C 0 1 Y N N -11.449 -3.445  -12.420 6.219  -2.842 -0.320 0DQ 4 C35 polymer 1 1 34 ? ? ? 
PRD_001020 C25 C25 C 0 1 Y N N -11.478 -4.818  -12.214 5.394  -1.866 0.202  0DQ 4 C36 polymer 1 1 35 ? ? ? 
PRD_001020 H1  H1  H 0 1 N Y N -13.057 -2.736  0.887   -7.259 -2.804 -0.007 MAA 1 H   polymer 1 1 36 ? ? ? 
PRD_001020 H2  H2  H 0 1 N N N -14.085 -4.321  2.347   -8.162 -1.476 2.465  MAA 1 HM1 polymer 1 1 37 ? ? ? 
PRD_001020 H3  H3  H 0 1 N N N -15.142 -3.910  0.954   -9.185 -2.395 1.335  MAA 1 HM2 polymer 1 1 38 ? ? ? 
PRD_001020 H4  H4  H 0 1 N N N -14.208 -5.444  0.951   -7.936 -3.233 2.288  MAA 1 HM3 polymer 1 1 39 ? ? ? 
PRD_001020 H5  H5  H 0 1 N N N -14.167 -3.527  -1.196  -5.888 -1.462 2.203  MAA 1 HA  polymer 1 1 40 ? ? ? 
PRD_001020 H6  H6  H 0 1 N N N -12.305 -2.745  -2.621  -5.203 -3.845 0.423  MAA 1 HB1 polymer 1 1 41 ? ? ? 
PRD_001020 H7  H7  H 0 1 N N N -12.529 -1.681  -1.192  -4.232 -3.262 1.796  MAA 1 HB2 polymer 1 1 42 ? ? ? 
PRD_001020 H8  H8  H 0 1 N N N -11.181 -2.868  -1.225  -5.854 -3.938 2.077  MAA 1 HB3 polymer 1 1 43 ? ? ? 
PRD_001020 H9  H9  H 0 1 N N N -13.551 -4.757  -3.158  -3.325 -1.251 1.399  CHG 2 H   polymer 1 1 44 ? ? ? 
PRD_001020 H10 H10 H 0 1 N N N -12.333 -7.436  -2.544  -3.185 -0.322 -1.366 CHG 2 HA  polymer 1 1 45 ? ? ? 
PRD_001020 H11 H11 H 0 1 N N N -14.777 -6.799  -4.286  -2.748 1.592  0.971  CHG 2 H1  polymer 1 1 46 ? ? ? 
PRD_001020 H12 H12 H 0 1 N N N -15.192 -6.344  -1.827  -4.891 1.521  -1.201 CHG 2 H2B polymer 1 1 47 ? ? ? 
PRD_001020 H13 H13 H 0 1 N N N -16.248 -7.598  -2.562  -5.145 1.148  0.521  CHG 2 H2A polymer 1 1 48 ? ? ? 
PRD_001020 H14 H14 H 0 1 N N N -13.786 -8.075  -0.793  -5.807 3.482  0.008  CHG 2 H3  polymer 1 1 49 ? ? ? 
PRD_001020 H15 H15 H 0 1 N N N -15.504 -8.347  -0.344  -4.421 3.441  1.124  CHG 2 H3A polymer 1 1 50 ? ? ? 
PRD_001020 H16 H16 H 0 1 N N N -13.685 -10.178 -1.589  -4.262 3.836  -1.898 CHG 2 H4  polymer 1 1 51 ? ? ? 
PRD_001020 H17 H17 H 0 1 N N N -15.423 -10.424 -1.206  -4.068 5.113  -0.673 CHG 2 H4A polymer 1 1 52 ? ? ? 
PRD_001020 H18 H18 H 0 1 N N N -14.858 -10.833 -3.616  -1.864 4.280  -1.448 CHG 2 H5  polymer 1 1 53 ? ? ? 
PRD_001020 H19 H19 H 0 1 N N N -16.084 -9.543  -3.374  -2.118 3.908  0.274  CHG 2 H5A polymer 1 1 54 ? ? ? 
PRD_001020 H20 H20 H 0 1 N N N -14.465 -8.863  -5.087  -1.202 1.946  -0.935 CHG 2 H6  polymer 1 1 55 ? ? ? 
PRD_001020 H21 H21 H 0 1 N N N -13.105 -9.148  -3.949  -2.588 1.987  -2.051 CHG 2 H6A polymer 1 1 56 ? ? ? 
PRD_001020 H22 H22 H 0 1 N N N -10.204 -6.226  -6.299  0.843  -2.039 -0.817 PRO 3 HA  polymer 1 1 57 ? ? ? 
PRD_001020 H23 H23 H 0 1 N N N -9.426  -9.064  -6.765  2.328  -0.587 -2.670 PRO 3 HB2 polymer 1 1 58 ? ? ? 
PRD_001020 H24 H24 H 0 1 N N N -8.384  -7.632  -6.460  1.240  -1.941 -3.119 PRO 3 HB3 polymer 1 1 59 ? ? ? 
PRD_001020 H25 H25 H 0 1 N N N -8.771  -9.645  -4.557  0.641  1.071  -3.133 PRO 3 HG2 polymer 1 1 60 ? ? ? 
PRD_001020 H26 H26 H 0 1 N N N -8.435  -7.939  -4.104  0.269  -0.147 -4.399 PRO 3 HG3 polymer 1 1 61 ? ? ? 
PRD_001020 H27 H27 H 0 1 N N N -10.548 -8.196  -3.023  -1.470 -1.163 -3.077 PRO 3 HD2 polymer 1 1 62 ? ? ? 
PRD_001020 H28 H28 H 0 1 N N N -11.118 -9.415  -4.212  -1.675 0.566  -2.658 PRO 3 HD3 polymer 1 1 63 ? ? ? 
PRD_001020 H29 H29 H 0 1 N N N -10.352 -6.379  -8.479  3.336  -1.055 -0.593 0DQ 4 H25 polymer 1 1 64 ? ? ? 
PRD_001020 H30 H30 H 0 1 N N N -12.836 -4.879  -9.088  7.586  0.722  0.202  0DQ 4 H26 polymer 1 1 65 ? ? ? 
PRD_001020 H31 H31 H 0 1 N N N -12.786 -2.443  -9.472  9.043  -1.034 -0.716 0DQ 4 H27 polymer 1 1 66 ? ? ? 
PRD_001020 H32 H32 H 0 1 N N N -11.917 -1.531  -11.589 8.172  -3.311 -1.051 0DQ 4 H28 polymer 1 1 67 ? ? ? 
PRD_001020 H33 H33 H 0 1 N N N -11.058 -3.040  -13.342 5.843  -3.844 -0.464 0DQ 4 H29 polymer 1 1 68 ? ? ? 
PRD_001020 H34 H34 H 0 1 N N N -11.123 -5.486  -12.985 4.372  -2.101 0.457  0DQ 4 H30 polymer 1 1 69 ? ? ? 
# 
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 
PRD_001020 N1  C1  SING N N 1  
PRD_001020 N1  C2  SING N N 2  
PRD_001020 N1  H1  SING N N 3  
PRD_001020 C1  H2  SING N N 4  
PRD_001020 C1  H3  SING N N 5  
PRD_001020 C1  H4  SING N N 6  
PRD_001020 C2  C3  SING N N 7  
PRD_001020 C2  C4  SING N N 8  
PRD_001020 C2  H5  SING N N 9  
PRD_001020 C3  H6  SING N N 10 
PRD_001020 C3  H7  SING N N 11 
PRD_001020 C3  H8  SING N N 12 
PRD_001020 C4  O1  DOUB N N 13 
PRD_001020 N2  C5  SING N N 14 
PRD_001020 N2  H9  SING N N 15 
PRD_001020 C7  C5  SING N N 16 
PRD_001020 C5  C6  SING N N 17 
PRD_001020 C5  H10 SING N N 18 
PRD_001020 O2  C6  DOUB N N 19 
PRD_001020 C12 C7  SING N N 20 
PRD_001020 C8  C7  SING N N 21 
PRD_001020 C7  H11 SING N N 22 
PRD_001020 C9  C8  SING N N 23 
PRD_001020 C8  H12 SING N N 24 
PRD_001020 C8  H13 SING N N 25 
PRD_001020 C10 C9  SING N N 26 
PRD_001020 C9  H14 SING N N 27 
PRD_001020 C9  H15 SING N N 28 
PRD_001020 C10 C11 SING N N 29 
PRD_001020 C10 H16 SING N N 30 
PRD_001020 C10 H17 SING N N 31 
PRD_001020 C11 C12 SING N N 32 
PRD_001020 C11 H18 SING N N 33 
PRD_001020 C11 H19 SING N N 34 
PRD_001020 C12 H20 SING N N 35 
PRD_001020 C12 H21 SING N N 36 
PRD_001020 N3  C13 SING N N 37 
PRD_001020 N3  C17 SING N N 38 
PRD_001020 C13 C14 SING N N 39 
PRD_001020 C13 C15 SING N N 40 
PRD_001020 C13 H22 SING N N 41 
PRD_001020 C14 O3  DOUB N N 42 
PRD_001020 C15 C16 SING N N 43 
PRD_001020 C15 H23 SING N N 44 
PRD_001020 C15 H24 SING N N 45 
PRD_001020 C16 C17 SING N N 46 
PRD_001020 C16 H25 SING N N 47 
PRD_001020 C16 H26 SING N N 48 
PRD_001020 C17 H27 SING N N 49 
PRD_001020 C17 H28 SING N N 50 
PRD_001020 C24 C25 DOUB Y N 51 
PRD_001020 C24 C23 SING Y N 52 
PRD_001020 C25 C20 SING Y N 53 
PRD_001020 N5  N6  DOUB Y N 54 
PRD_001020 N5  C19 SING Y N 55 
PRD_001020 N6  S1  SING Y N 56 
PRD_001020 C23 C22 DOUB Y N 57 
PRD_001020 C20 C19 SING N N 58 
PRD_001020 C20 C21 DOUB Y N 59 
PRD_001020 C19 C18 DOUB Y N 60 
PRD_001020 C22 C21 SING Y N 61 
PRD_001020 S1  C18 SING Y N 62 
PRD_001020 C18 N4  SING N N 63 
PRD_001020 N4  H29 SING N N 64 
PRD_001020 C21 H30 SING N N 65 
PRD_001020 C22 H31 SING N N 66 
PRD_001020 C23 H32 SING N N 67 
PRD_001020 C24 H33 SING N N 68 
PRD_001020 C25 H34 SING N N 69 
PRD_001020 C4  N2  SING N N 70 
PRD_001020 C6  N3  SING N N 71 
PRD_001020 C14 N4  SING N N 72 
# 
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 
PRD_001020 SMILES           ACDLabs              12.01 "O=C(NC(C(=O)N1CCCC1C(=O)Nc3snnc3c2ccccc2)C4CCCCC4)C(NC)C"                                                                                                                                                                 
PRD_001020 InChI            InChI                1.03  "InChI=1S/C25H34N6O3S/c1-16(26-2)22(32)27-21(18-12-7-4-8-13-18)25(34)31-15-9-14-19(31)23(33)28-24-20(29-30-35-24)17-10-5-3-6-11-17/h3,5-6,10-11,16,18-19,21,26H,4,7-9,12-15H2,1-2H3,(H,27,32)(H,28,33)/t16-,19+,21+/m1/s1" 
PRD_001020 InChIKey         InChI                1.03  WZRFLSDVFPIXOV-PBEJRMEISA-N                                                                                                                                                                                                
PRD_001020 SMILES_CANONICAL CACTVS               3.370 "CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)Nc3snnc3c4ccccc4"                                                                                                                                                   
PRD_001020 SMILES           CACTVS               3.370 "CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2CCC[CH]2C(=O)Nc3snnc3c4ccccc4"                                                                                                                                                        
PRD_001020 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N2CCC[C@H]2C(=O)Nc3c(nns3)c4ccccc4)NC"                                                                                                                                                 
PRD_001020 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(C(=O)NC(C1CCCCC1)C(=O)N2CCCC2C(=O)Nc3c(nns3)c4ccccc4)NC"                                                                                                                                                               
# 
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 
PRD_001020 "SYSTEMATIC NAME" ACDLabs              12.01 "1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-(4-phenyl-1,2,3-thiadiazol-5-yl)-L-prolinamide"                               
PRD_001020 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]ethanoyl]-N-(4-phenyl-1,2,3-thiadiazol-5-yl)pyrrolidine-2-carboxamide" 
# 
