data_A1ALG
# 
_chem_comp.id                                    A1ALG 
_chem_comp.name                                  "N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H34 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-08 
_chem_comp.pdbx_modified_date                    2025-04-11 
_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                        478.583 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALG 
_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        9BBS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1ALG C13  C1  C 0 1 N N S N N N 7.390  -19.967 19.099 6.167   -1.316 -0.549 C13  A1ALG 1  
A1ALG C17  C2  C 0 1 N N N N N N 6.199  -19.983 19.990 5.705   -2.788 -0.457 C17  A1ALG 2  
A1ALG C22  C3  C 0 1 Y N N N N N 10.962 -16.949 22.463 -1.891  0.633  -0.536 C22  A1ALG 3  
A1ALG C24  C4  C 0 1 Y N N N N N 10.164 -14.641 23.040 -3.596  -0.433 0.778  C24  A1ALG 4  
A1ALG C26  C5  C 0 1 Y N N N N N 11.757 -12.776 24.095 -5.963  -0.478 -0.001 C26  A1ALG 5  
A1ALG C28  C6  C 0 1 Y N N N N N 12.877 -11.301 25.793 -7.672  -1.537 1.312  C28  A1ALG 6  
A1ALG C02  C7  C 0 1 N N N N N N 10.765 -18.429 21.866 -0.478  1.018  -0.722 C02  A1ALG 7  
A1ALG C04  C8  C 0 1 N N S N N N 11.273 -21.004 21.944 1.842   1.067  0.022  C04  A1ALG 8  
A1ALG C05  C9  C 0 1 N N N N N N 11.969 -22.019 22.934 2.054   2.492  0.537  C05  A1ALG 9  
A1ALG C06  C10 C 0 1 N N N N N N 13.522 -21.618 23.143 1.251   3.470  -0.323 C06  A1ALG 10 
A1ALG C07  C11 C 0 1 N N N N N N 14.197 -21.290 21.703 1.363   4.877  0.267  C07  A1ALG 11 
A1ALG C08  C12 C 0 1 N N N N N N 14.315 -22.731 23.968 1.805   3.468  -1.749 C08  A1ALG 12 
A1ALG C09  C13 C 0 1 N N N N N N 9.711  -21.367 21.522 2.727   0.118  0.789  C09  A1ALG 13 
A1ALG C11  C14 C 0 1 N N S N N N 8.043  -22.398 19.755 4.925   -0.645 1.512  C11  A1ALG 14 
A1ALG C12  C15 C 0 1 N N N N N N 7.580  -21.489 18.573 6.302   -0.708 0.848  C12  A1ALG 15 
A1ALG C14  C16 C 0 1 N N N N N N 6.892  -18.885 18.040 7.517   -1.392 -1.226 C14  A1ALG 16 
A1ALG C16  C17 C 0 1 N N N N N N 5.346  -18.575 19.715 6.490   -3.438 -1.618 C16  A1ALG 17 
A1ALG C19  C18 C 0 1 N N N N N N 7.947  -23.913 19.321 5.073   -0.157 2.931  C19  A1ALG 18 
A1ALG C23  C19 C 0 1 Y N N N N N 9.910  -15.962 22.518 -2.279  -0.074 0.605  C23  A1ALG 19 
A1ALG C25  C20 C 0 1 Y N N N N N 11.473 -14.241 23.521 -4.545  -0.091 -0.187 C25  A1ALG 20 
A1ALG C27  C21 C 0 1 Y N N N N N 12.604 -12.602 25.259 -6.352  -1.179 1.141  C27  A1ALG 21 
A1ALG C29  C22 C 0 1 Y N N N N N 12.335 -10.111 25.192 -8.614  -1.202 0.348  C29  A1ALG 22 
A1ALG C31  C23 C 0 1 N N N N N N 11.944 -7.662  25.131 -10.830 -1.182 -0.511 C31  A1ALG 23 
A1ALG C32  C24 C 0 1 Y N N N N N 11.496 -10.282 24.034 -8.231  -0.500 -0.787 C32  A1ALG 24 
A1ALG C33  C25 C 0 1 Y N N N N N 11.223 -11.589 23.490 -6.913  -0.138 -0.964 C33  A1ALG 25 
A1ALG C34  C26 C 0 1 Y N N N N N 12.506 -15.235 23.449 -4.160  0.619  -1.325 C34  A1ALG 26 
A1ALG C35  C27 C 0 1 Y N N N N N 12.251 -16.548 22.926 -2.843  0.979  -1.499 C35  A1ALG 27 
A1ALG N03  N1  N 0 1 N N N N N N 11.386 -19.598 22.494 0.440   0.684  0.206  N03  A1ALG 28 
A1ALG N10  N2  N 0 1 N N N N N N 9.424  -22.015 20.258 4.065   0.277  0.766  N10  A1ALG 29 
A1ALG N15  N3  N 0 1 N N N N N N 5.729  -18.099 18.409 7.674   -2.592 -1.811 N15  A1ALG 30 
A1ALG N20  N4  N 0 1 N N N N N N 7.044  -24.705 19.769 4.484   0.916  3.303  N20  A1ALG 31 
A1ALG O01  O1  O 0 1 N N N N N N 10.117 -18.571 20.826 -0.142  1.637  -1.713 O01  A1ALG 32 
A1ALG O18  O2  O 0 1 N N N N N N 7.518  -18.787 17.005 8.339   -0.500 -1.240 O18  A1ALG 33 
A1ALG O21  O3  O 0 1 N N N N N N 8.819  -21.046 22.294 2.234   -0.788 1.428  O21  A1ALG 34 
A1ALG O30  O4  O 0 1 N N N N N N 12.606 -8.814  25.718 -9.914  -1.558 0.519  O30  A1ALG 35 
A1ALG H131 H1  H 0 0 N N N N N N 8.297  -19.621 19.616 5.468   -0.734 -1.151 H131 A1ALG 36 
A1ALG H171 H2  H 0 0 N N N N N N 6.518  -20.029 21.042 5.988   -3.227 0.500  H171 A1ALG 37 
A1ALG H172 H3  H 0 0 N N N N N N 5.569  -20.855 19.759 4.630   -2.871 -0.619 H172 A1ALG 38 
A1ALG H241 H4  H 0 0 N N N N N N 9.354  -13.927 23.074 -3.896  -0.979 1.660  H241 A1ALG 39 
A1ALG H281 H5  H 0 0 N N N N N N 13.504 -11.211 26.667 -7.974  -2.079 2.196  H281 A1ALG 40 
A1ALG H041 H6  H 0 0 N N N N N N 11.849 -21.035 21.008 2.094   1.022  -1.037 H041 A1ALG 41 
A1ALG H052 H7  H 0 0 N N N N N N 11.909 -23.034 22.515 1.718   2.557  1.572  H052 A1ALG 42 
A1ALG H051 H8  H 0 0 N N N N N N 11.453 -21.992 23.905 3.113   2.744  0.482  H051 A1ALG 43 
A1ALG H061 H9  H 0 0 N N N N N N 13.544 -20.690 23.733 0.205   3.165  -0.339 H061 A1ALG 44 
A1ALG H072 H10 H 0 0 N N N N N N 15.253 -21.017 21.846 2.409   5.182  0.283  H072 A1ALG 45 
A1ALG H073 H11 H 0 0 N N N N N N 14.132 -22.178 21.057 0.790   5.574  -0.346 H073 A1ALG 46 
A1ALG H071 H12 H 0 0 N N N N N N 13.663 -20.453 21.230 0.968   4.878  1.283  H071 A1ALG 47 
A1ALG H081 H13 H 0 0 N N N N N N 15.364 -22.421 24.088 1.726   2.466  -2.169 H081 A1ALG 48 
A1ALG H083 H14 H 0 0 N N N N N N 13.853 -22.852 24.959 1.233   4.165  -2.361 H083 A1ALG 49 
A1ALG H082 H15 H 0 0 N N N N N N 14.275 -23.687 23.426 2.851   3.773  -1.732 H082 A1ALG 50 
A1ALG H111 H16 H 0 0 N N N N N N 7.331  -22.251 20.580 4.477   -1.638 1.515  H111 A1ALG 51 
A1ALG H121 H17 H 0 0 N N N N N N 6.624  -21.862 18.178 6.967   -1.327 1.450  H121 A1ALG 52 
A1ALG H122 H18 H 0 0 N N N N N N 8.339  -21.509 17.777 6.714   0.298  0.769  H122 A1ALG 53 
A1ALG H161 H19 H 0 0 N N N N N N 5.598  -17.825 20.479 6.790   -4.451 -1.349 H161 A1ALG 54 
A1ALG H162 H20 H 0 0 N N N N N N 4.265  -18.777 19.742 5.884   -3.451 -2.523 H162 A1ALG 55 
A1ALG H191 H21 H 0 0 N N N N N N 8.671  -24.298 18.618 5.676   -0.714 3.633  H191 A1ALG 56 
A1ALG H231 H22 H 0 0 N N N N N N 8.921  -16.215 22.164 -1.544  -0.338 1.352  H231 A1ALG 57 
A1ALG H271 H23 H 0 0 N N N N N N 13.038 -13.470 25.733 -5.620  -1.440 1.891  H271 A1ALG 58 
A1ALG H313 H24 H 0 0 N N N N N N 12.265 -6.749  25.653 -10.835 -0.097 -0.615 H313 A1ALG 59 
A1ALG H312 H25 H 0 0 N N N N N N 12.211 -7.589  24.066 -10.524 -1.636 -1.454 H312 A1ALG 60 
A1ALG H311 H26 H 0 0 N N N N N N 10.854 -7.776  25.228 -11.831 -1.526 -0.251 H311 A1ALG 61 
A1ALG H321 H27 H 0 0 N N N N N N 11.062 -9.412  23.563 -8.966  -0.241 -1.535 H321 A1ALG 62 
A1ALG H331 H28 H 0 0 N N N N N N 10.604 -11.677 22.609 -6.616  0.408  -1.847 H331 A1ALG 63 
A1ALG H341 H29 H 0 0 N N N N N N 13.499 -14.990 23.796 -4.895  0.886  -2.069 H341 A1ALG 64 
A1ALG H351 H30 H 0 0 N N N N N N 13.064 -17.258 22.881 -2.545  1.529  -2.380 H351 A1ALG 65 
A1ALG H031 H31 H 0 0 N N N N N N 11.914 -19.460 23.332 0.172   0.190  0.997  H031 A1ALG 66 
A1ALG H101 H32 H 0 0 N N N N N N 10.202 -22.228 19.666 4.458   1.002  0.256  H101 A1ALG 67 
A1ALG H151 H33 H 0 0 N N N N N N 5.287  -17.380 17.872 8.467   -2.864 -2.299 H151 A1ALG 68 
A1ALG H201 H34 H 0 0 N N N N N N 7.132  -25.626 19.390 4.580   1.230  4.216  H201 A1ALG 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 
A1ALG C02 O01  DOUB N N 1  
A1ALG C04 N03  SING N N 2  
A1ALG C06 C05  SING N N 3  
A1ALG C07 C06  SING N N 4  
A1ALG C08 C06  SING N N 5  
A1ALG C05 C04  SING N N 6  
A1ALG C09 C04  SING N N 7  
A1ALG C11 N10  SING N N 8  
A1ALG C13 C12  SING N N 9  
A1ALG C14 C13  SING N N 10 
A1ALG C16 N15  SING N N 11 
A1ALG C17 C16  SING N N 12 
A1ALG N15 C14  SING N N 13 
A1ALG O18 C14  DOUB N N 14 
A1ALG C12 C11  SING N N 15 
A1ALG C19 C11  SING N N 16 
A1ALG N20 C19  DOUB N N 17 
A1ALG N10 C09  SING N N 18 
A1ALG O21 C09  DOUB N N 19 
A1ALG N03 C02  SING N N 20 
A1ALG C22 C02  SING N N 21 
A1ALG C23 C22  DOUB Y N 22 
A1ALG C24 C23  SING Y N 23 
A1ALG C25 C24  DOUB Y N 24 
A1ALG C27 C26  DOUB Y N 25 
A1ALG C28 C27  SING Y N 26 
A1ALG C29 C28  DOUB Y N 27 
A1ALG C31 O30  SING N N 28 
A1ALG O30 C29  SING N N 29 
A1ALG C32 C29  SING Y N 30 
A1ALG C33 C32  DOUB Y N 31 
A1ALG C26 C25  SING N N 32 
A1ALG C34 C25  SING Y N 33 
A1ALG C35 C34  DOUB Y N 34 
A1ALG C13 C17  SING N N 35 
A1ALG C22 C35  SING Y N 36 
A1ALG C26 C33  SING Y N 37 
A1ALG C13 H131 SING N N 38 
A1ALG C17 H171 SING N N 39 
A1ALG C17 H172 SING N N 40 
A1ALG C24 H241 SING N N 41 
A1ALG C28 H281 SING N N 42 
A1ALG C04 H041 SING N N 43 
A1ALG C05 H052 SING N N 44 
A1ALG C05 H051 SING N N 45 
A1ALG C06 H061 SING N N 46 
A1ALG C07 H072 SING N N 47 
A1ALG C07 H073 SING N N 48 
A1ALG C07 H071 SING N N 49 
A1ALG C08 H081 SING N N 50 
A1ALG C08 H083 SING N N 51 
A1ALG C08 H082 SING N N 52 
A1ALG C11 H111 SING N N 53 
A1ALG C12 H121 SING N N 54 
A1ALG C12 H122 SING N N 55 
A1ALG C16 H161 SING N N 56 
A1ALG C16 H162 SING N N 57 
A1ALG C19 H191 SING N N 58 
A1ALG C23 H231 SING N N 59 
A1ALG C27 H271 SING N N 60 
A1ALG C31 H313 SING N N 61 
A1ALG C31 H312 SING N N 62 
A1ALG C31 H311 SING N N 63 
A1ALG C32 H321 SING N N 64 
A1ALG C33 H331 SING N N 65 
A1ALG C34 H341 SING N N 66 
A1ALG C35 H351 SING N N 67 
A1ALG N03 H031 SING N N 68 
A1ALG N10 H101 SING N N 69 
A1ALG N15 H151 SING N N 70 
A1ALG N20 H201 SING N N 71 
# 
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 
A1ALG SMILES           ACDLabs              12.01 "COc1ccc(cc1)c1ccc(cc1)C(=O)NC(CC(C)C)C(=O)NC(CC1CCNC1=O)C=N"                                                                                                                                                                 
A1ALG InChI            InChI                1.06  "InChI=1S/C27H34N4O4/c1-17(2)14-24(27(34)30-22(16-28)15-21-12-13-29-25(21)32)31-26(33)20-6-4-18(5-7-20)19-8-10-23(35-3)11-9-19/h4-11,16-17,21-22,24,28H,12-15H2,1-3H3,(H,29,32)(H,30,34)(H,31,33)/b28-16+/t21?,22-,24-/m0/s1" 
A1ALG InChIKey         InChI                1.06  MVIPPYQQIRTMRC-PWQVLWCDSA-N                                                                                                                                                                                                   
A1ALG SMILES_CANONICAL CACTVS               3.385 "COc1ccc(cc1)c2ccc(cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=N"                                                                                                                                                  
A1ALG SMILES           CACTVS               3.385 "COc1ccc(cc1)c2ccc(cc2)C(=O)N[CH](CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=N"                                                                                                                                                        
A1ALG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(cc3)OC"                                                                                                                                                  
A1ALG SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NC(CC1CCNC1=O)C=N)NC(=O)c2ccc(cc2)c3ccc(cc3)OC"                                                                                                                                                                 
# 
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 
A1ALG "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-1-({(2R)-1-imino-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4'-methoxy[1,1'-biphenyl]-4-carboxamide"                             
A1ALG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2~{S})-1-[[(2~{S})-1-azanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-4-(4-methoxyphenyl)benzamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ALG "Create component" 2024-04-08 RCSB 
A1ALG "Modify PCM"       2024-09-27 PDBE 
A1ALG "Initial release"  2025-04-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ALG 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C19 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
