data_A1CH4
# 
_chem_comp.id                                    A1CH4 
_chem_comp.name                                  "3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H25 F2 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-07-09 
_chem_comp.pdbx_modified_date                    2025-10-03 
_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                        493.502 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CH4 
_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        9PGS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1CH4 C10 C1  C 0 1 N N N N N N -32.325 -20.892 -28.784 1.179  -0.276 -0.835 C10 A1CH4 1  
A1CH4 C13 C2  C 0 1 N N N N N N -30.844 -18.299 -26.944 -2.424 -0.065 -0.256 C13 A1CH4 2  
A1CH4 C15 C3  C 0 1 Y N N N N N -29.420 -19.480 -25.414 -4.733 -0.019 0.323  C15 A1CH4 3  
A1CH4 C17 C4  C 0 1 Y N N N N N -29.046 -21.743 -24.662 -6.993 0.523  -0.268 C17 A1CH4 4  
A1CH4 C20 C5  C 0 1 Y N N N N N -28.048 -19.314 -25.609 -5.092 -1.351 0.480  C20 A1CH4 5  
A1CH4 C21 C6  C 0 1 Y N N N N N -29.557 -20.331 -31.066 1.293  2.603  -1.040 C21 A1CH4 6  
A1CH4 C22 C7  C 0 1 Y N N N N N -29.046 -21.357 -31.863 2.559  3.102  -0.781 C22 A1CH4 7  
A1CH4 C24 C8  C 0 1 Y N N N N N -27.188 -21.607 -30.344 1.959  3.420  1.518  C24 A1CH4 8  
A1CH4 C26 C9  C 0 1 N N N N N N -30.546 -17.447 -24.637 -3.096 1.286  1.657  C26 A1CH4 9  
A1CH4 C01 C10 C 0 1 Y N N N N N -35.265 -26.164 -30.228 5.826  -3.349 1.191  C01 A1CH4 10 
A1CH4 C02 C11 C 0 1 Y N N N N N -35.549 -25.299 -29.173 4.513  -3.774 1.005  C02 A1CH4 11 
A1CH4 C03 C12 C 0 1 Y N N N N N -35.047 -23.999 -29.148 3.657  -3.055 0.194  C03 A1CH4 12 
A1CH4 C04 C13 C 0 1 Y N N N N N -34.240 -23.557 -30.207 4.116  -1.898 -0.438 C04 A1CH4 13 
A1CH4 C05 C14 C 0 1 Y N N N N N -33.964 -24.466 -31.275 5.442  -1.471 -0.248 C05 A1CH4 14 
A1CH4 C06 C15 C 0 1 Y N N N N N -34.468 -25.772 -31.303 6.289  -2.210 0.572  C06 A1CH4 15 
A1CH4 C07 C16 C 0 1 Y N N N N N -33.574 -22.312 -30.502 3.500  -0.919 -1.339 C07 A1CH4 16 
A1CH4 C08 C17 C 0 1 Y N N N N N -32.931 -22.518 -31.710 4.440  -0.005 -1.627 C08 A1CH4 17 
A1CH4 C09 C18 C 0 1 N N N N N N -33.577 -21.047 -29.658 2.081  -0.936 -1.846 C09 A1CH4 18 
A1CH4 C11 C19 C 0 1 N N S N N N -30.533 -19.346 -28.046 -1.021 0.461  -0.092 C11 A1CH4 19 
A1CH4 C12 C20 C 0 1 N N N N N N -29.440 -18.819 -29.015 -1.016 1.976  -0.307 C12 A1CH4 20 
A1CH4 C14 C21 C 0 1 Y N N N N N -28.884 -19.934 -29.903 0.361  2.519  -0.023 C14 A1CH4 21 
A1CH4 C16 C22 C 0 1 Y N N N N N -29.925 -20.696 -24.938 -5.688 0.917  -0.052 C16 A1CH4 22 
A1CH4 C18 C23 C 0 1 Y N N N N N -27.668 -21.589 -24.855 -7.351 -0.808 -0.111 C18 A1CH4 23 
A1CH4 C19 C24 C 0 1 Y N N N N N -27.178 -20.363 -25.330 -6.398 -1.744 0.263  C19 A1CH4 24 
A1CH4 C23 C25 C 0 1 Y N N N N N -27.861 -21.994 -31.502 2.891  3.511  0.499  C23 A1CH4 25 
A1CH4 C25 C26 C 0 1 Y N N N N N -27.697 -20.582 -29.545 0.691  2.931  1.254  C25 A1CH4 26 
A1CH4 C27 C27 C 0 1 N N N N N N -27.429 -23.918 -24.195 -8.934 -2.582 -0.146 C27 A1CH4 27 
A1CH4 F01 F1  F 0 1 N N N N N N -26.039 -22.233 -30.006 2.281  3.823  2.767  F01 A1CH4 28 
A1CH4 F02 F2  F 0 1 N N N N N N -29.695 -21.734 -32.989 3.468  3.188  -1.776 F02 A1CH4 29 
A1CH4 N01 N1  N 0 1 Y N N N N N -33.163 -23.788 -32.166 5.607  -0.317 -0.985 N01 A1CH4 30 
A1CH4 N02 N2  N 0 1 N N N N N N -31.738 -19.691 -28.799 -0.143 -0.176 -1.077 N02 A1CH4 31 
A1CH4 N03 N3  N 0 1 N N N N N N -30.287 -18.413 -25.706 -3.409 0.382  0.548  N03 A1CH4 32 
A1CH4 O01 O1  O 0 1 N N N N N N -31.889 -21.820 -28.107 1.642  0.161  0.197  O01 A1CH4 33 
A1CH4 O02 O2  O 0 1 N N N N N N -31.609 -17.385 -27.264 -2.667 -0.890 -1.111 O02 A1CH4 34 
A1CH4 O03 O3  O 0 1 N N N N N N -36.336 -25.731 -28.141 4.072  -4.902 1.623  O03 A1CH4 35 
A1CH4 O04 O4  O 0 1 N N N N N N -26.854 -22.670 -24.559 -8.637 -1.196 -0.325 O04 A1CH4 36 
A1CH4 H14 H1  H 0 1 N N N N N N -29.432 -22.683 -24.296 -7.736 1.251  -0.559 H14 A1CH4 37 
A1CH4 H16 H2  H 0 1 N N N N N N -27.663 -18.374 -25.975 -4.350 -2.079 0.770  H16 A1CH4 38 
A1CH4 H17 H3  H 0 1 N N N N N N -30.477 -19.840 -31.348 1.033  2.284  -2.039 H17 A1CH4 39 
A1CH4 H20 H4  H 0 1 N N N N N N -29.992 -17.742 -23.733 -3.158 2.319  1.313  H20 A1CH4 40 
A1CH4 H21 H5  H 0 1 N N N N N N -30.217 -16.448 -24.958 -3.810 1.130  2.466  H21 A1CH4 41 
A1CH4 H22 H6  H 0 1 N N N N N N -31.623 -17.425 -24.416 -2.088 1.083  2.018  H22 A1CH4 42 
A1CH4 H04 H7  H 0 1 N N N N N N -35.673 -27.164 -30.213 6.486  -3.917 1.830  H04 A1CH4 43 
A1CH4 H05 H8  H 0 1 N N N N N N -35.276 -23.340 -28.324 2.639  -3.386 0.050  H05 A1CH4 44 
A1CH4 H06 H9  H 0 1 N N N N N N -34.250 -26.445 -32.119 7.309  -1.890 0.723  H06 A1CH4 45 
A1CH4 H07 H10 H 0 1 N N N N N N -32.330 -21.780 -32.221 4.296  0.851  -2.270 H07 A1CH4 46 
A1CH4 H08 H11 H 0 1 N N N N N N -33.641 -20.179 -30.331 1.763  -1.967 -1.998 H08 A1CH4 47 
A1CH4 H09 H12 H 0 1 N N N N N N -34.459 -21.068 -29.002 2.026  -0.395 -2.790 H09 A1CH4 48 
A1CH4 H10 H13 H 0 1 N N N N N N -30.144 -20.250 -27.555 -0.664 0.235  0.913  H10 A1CH4 49 
A1CH4 H11 H14 H 0 1 N N N N N N -29.878 -18.039 -29.655 -1.288 2.197  -1.339 H11 A1CH4 50 
A1CH4 H12 H15 H 0 1 N N N N N N -28.617 -18.390 -28.424 -1.736 2.441  0.366  H12 A1CH4 51 
A1CH4 H13 H16 H 0 1 N N N N N N -30.987 -20.822 -24.786 -5.410 1.954  -0.173 H13 A1CH4 52 
A1CH4 H15 H17 H 0 1 N N N N N N -26.116 -20.233 -25.480 -6.677 -2.780 0.384  H15 A1CH4 53 
A1CH4 H18 H18 H 0 1 N N N N N N -27.464 -22.787 -32.119 3.878  3.899  0.703  H18 A1CH4 54 
A1CH4 H19 H19 H 0 1 N N N N N N -27.173 -20.288 -28.648 -0.037 2.860  2.049  H19 A1CH4 55 
A1CH4 H23 H20 H 0 1 N N N N N N -26.629 -24.647 -23.999 -8.331 -3.175 -0.834 H23 A1CH4 56 
A1CH4 H24 H21 H 0 1 N N N N N N -28.039 -23.790 -23.288 -8.707 -2.873 0.880  H24 A1CH4 57 
A1CH4 H25 H22 H 0 1 N N N N N N -28.064 -24.282 -25.016 -9.991 -2.756 -0.347 H25 A1CH4 58 
A1CH4 H01 H23 H 0 1 N N N N N N -32.804 -24.167 -33.019 6.428  0.197  -1.040 H01 A1CH4 59 
A1CH4 H02 H24 H 0 1 N N N N N N -32.152 -18.978 -29.365 -0.513 -0.525 -1.903 H02 A1CH4 60 
A1CH4 H03 H25 H 0 1 N N N N N N -36.437 -25.032 -27.505 3.690  -4.747 2.498  H03 A1CH4 61 
# 
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 
A1CH4 C01 C02 DOUB Y N 1  
A1CH4 C01 C06 SING Y N 2  
A1CH4 C02 C03 SING Y N 3  
A1CH4 C02 O03 SING N N 4  
A1CH4 C03 C04 DOUB Y N 5  
A1CH4 C04 C05 SING Y N 6  
A1CH4 C04 C07 SING Y N 7  
A1CH4 C05 C06 DOUB Y N 8  
A1CH4 C05 N01 SING Y N 9  
A1CH4 C07 C08 DOUB Y N 10 
A1CH4 C07 C09 SING N N 11 
A1CH4 C08 N01 SING Y N 12 
A1CH4 C09 C10 SING N N 13 
A1CH4 C10 N02 SING N N 14 
A1CH4 C10 O01 DOUB N N 15 
A1CH4 N02 C11 SING N N 16 
A1CH4 C11 C12 SING N N 17 
A1CH4 C11 C13 SING N N 18 
A1CH4 C12 C14 SING N N 19 
A1CH4 C13 N03 SING N N 20 
A1CH4 C13 O02 DOUB N N 21 
A1CH4 N03 C15 SING N N 22 
A1CH4 N03 C26 SING N N 23 
A1CH4 C14 C21 DOUB Y N 24 
A1CH4 C14 C25 SING Y N 25 
A1CH4 C15 C16 DOUB Y N 26 
A1CH4 C15 C20 SING Y N 27 
A1CH4 C16 C17 SING Y N 28 
A1CH4 C17 C18 DOUB Y N 29 
A1CH4 C18 C19 SING Y N 30 
A1CH4 C18 O04 SING N N 31 
A1CH4 C19 C20 DOUB Y N 32 
A1CH4 C21 C22 SING Y N 33 
A1CH4 C22 C23 DOUB Y N 34 
A1CH4 C22 F02 SING N N 35 
A1CH4 C23 C24 SING Y N 36 
A1CH4 C24 C25 DOUB Y N 37 
A1CH4 C24 F01 SING N N 38 
A1CH4 O04 C27 SING N N 39 
A1CH4 C17 H14 SING N N 40 
A1CH4 C20 H16 SING N N 41 
A1CH4 C21 H17 SING N N 42 
A1CH4 C26 H20 SING N N 43 
A1CH4 C26 H21 SING N N 44 
A1CH4 C26 H22 SING N N 45 
A1CH4 C01 H04 SING N N 46 
A1CH4 C03 H05 SING N N 47 
A1CH4 C06 H06 SING N N 48 
A1CH4 C08 H07 SING N N 49 
A1CH4 C09 H08 SING N N 50 
A1CH4 C09 H09 SING N N 51 
A1CH4 C11 H10 SING N N 52 
A1CH4 C12 H11 SING N N 53 
A1CH4 C12 H12 SING N N 54 
A1CH4 C16 H13 SING N N 55 
A1CH4 C19 H15 SING N N 56 
A1CH4 C23 H18 SING N N 57 
A1CH4 C25 H19 SING N N 58 
A1CH4 C27 H23 SING N N 59 
A1CH4 C27 H24 SING N N 60 
A1CH4 C27 H25 SING N N 61 
A1CH4 N01 H01 SING N N 62 
A1CH4 N02 H02 SING N N 63 
A1CH4 O03 H03 SING N N 64 
# 
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 
A1CH4 SMILES           ACDLabs              14.52   "COc1ccc(cc1)N(C)C(=O)C(Cc1cc(F)cc(F)c1)NC(=O)Cc1c[NH]c2ccc(O)cc21"                                                                                                                              
A1CH4 InChI            InChI                1.06    "InChI=1S/C27H25F2N3O4/c1-32(20-3-6-22(36-2)7-4-20)27(35)25(11-16-9-18(28)13-19(29)10-16)31-26(34)12-17-15-30-24-8-5-21(33)14-23(17)24/h3-10,13-15,25,30,33H,11-12H2,1-2H3,(H,31,34)/t25-/m0/s1" 
A1CH4 InChIKey         InChI                1.06    SNPJVLHULLMEKE-VWLOTQADSA-N                                                                                                                                                                      
A1CH4 SMILES_CANONICAL CACTVS               3.385   "COc1ccc(cc1)N(C)C(=O)[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34"                                                                                                                          
A1CH4 SMILES           CACTVS               3.385   "COc1ccc(cc1)N(C)C(=O)[CH](Cc2cc(F)cc(F)c2)NC(=O)Cc3c[nH]c4ccc(O)cc34"                                                                                                                           
A1CH4 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN(c1ccc(cc1)OC)C(=O)[C@H](Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O"                                                                                                                          
A1CH4 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN(c1ccc(cc1)OC)C(=O)C(Cc2cc(cc(c2)F)F)NC(=O)Cc3c[nH]c4c3cc(cc4)O"                                                                                                                              
# 
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 
A1CH4 "SYSTEMATIC NAME" ACDLabs              14.52   "3,5-difluoro-Nalpha-[(5-hydroxy-1H-indol-3-yl)acetyl]-N-(4-methoxyphenyl)-N-methyl-L-phenylalaninamide"                              
A1CH4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-3-[3,5-bis(fluoranyl)phenyl]-~{N}-(4-methoxyphenyl)-~{N}-methyl-2-[2-(5-oxidanyl-1~{H}-indol-3-yl)ethanoylamino]propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CH4 "Create component" 2025-07-09 RCSB 
A1CH4 "Initial release"  2025-10-08 RCSB 
# 
