data_A1BVV
# 
_chem_comp.id                                    A1BVV 
_chem_comp.name                                  "(1S,2S,4S)-2-{[3-cyclopropyl-N-(4-methoxy-1H-indole-2-carbonyl)-L-alanyl]amino}-1-hydroxy-4-methyl-5-(methylamino)-5-oxopentane-1-sulfonic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H32 N4 O8 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-02-03 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        524.587 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BVV 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        9N3M 
_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 
A1BVV S1  S1  S 0 1 N Y N N N N 15.982 19.202 30.341 4.082  2.437  0.330  S1  A1BVV 1  
A1BVV C12 C1  C 0 1 Y N N N N N 20.711 15.632 21.546 -6.007 -0.547 0.210  C12 A1BVV 2  
A1BVV C10 C2  C 0 1 Y N N N N N 19.727 16.588 23.339 -3.802 -0.301 -0.103 C10 A1BVV 3  
A1BVV C11 C3  C 0 1 Y N N N N N 20.474 15.479 22.939 -4.945 -0.715 -0.709 C11 A1BVV 4  
A1BVV C13 C4  C 0 1 Y N N N N N 21.394 14.869 20.553 -7.388 -0.799 0.145  C13 A1BVV 5  
A1BVV C15 C5  C 0 1 N N N N N N 22.711 13.029 19.802 -9.347 -1.539 -0.977 C15 A1BVV 6  
A1BVV C02 C6  C 0 1 N N N N N N 19.186 18.063 27.593 0.976  0.053  0.472  C02 A1BVV 7  
A1BVV C03 C7  C 0 1 N N S N N N 19.139 16.583 27.213 -0.068 0.125  -0.612 C03 A1BVV 8  
A1BVV C04 C8  C 0 1 N N N N N N 19.934 15.837 28.290 0.128  1.406  -1.425 C04 A1BVV 9  
A1BVV C05 C9  C 0 1 N N N N N N 19.143 14.734 29.035 -0.851 1.420  -2.601 C05 A1BVV 10 
A1BVV C06 C10 C 0 1 N N N N N N 19.692 13.346 28.724 -0.732 2.568  -3.605 C06 A1BVV 11 
A1BVV C07 C11 C 0 1 N N N N N N 18.296 13.741 28.231 -1.908 2.525  -2.627 C07 A1BVV 12 
A1BVV C09 C12 C 0 1 N N N N N N 19.177 16.894 24.738 -2.464 -0.307 -0.711 C09 A1BVV 13 
A1BVV C16 C13 C 0 1 Y N N N N N 21.427 15.332 19.234 -8.184 -0.522 1.239  C16 A1BVV 14 
A1BVV C17 C14 C 0 1 Y N N N N N 20.787 16.527 18.873 -7.628 0.002  2.398  C17 A1BVV 15 
A1BVV C18 C15 C 0 1 Y N N N N N 20.118 17.269 19.832 -6.276 0.254  2.477  C18 A1BVV 16 
A1BVV C19 C16 C 0 1 Y N N N N N 20.085 16.807 21.176 -5.449 -0.022 1.392  C19 A1BVV 17 
A1BVV C23 C17 C 0 1 N N S N N N 17.990 19.962 28.794 3.299  -0.035 1.202  C23 A1BVV 18 
A1BVV C24 C18 C 0 1 N N S N N N 17.606 19.900 30.277 3.596  1.374  1.718  C24 A1BVV 19 
A1BVV C26 C19 C 0 1 N N N N N N 16.912 20.723 28.011 4.580  -0.652 0.636  C26 A1BVV 20 
A1BVV C27 C20 C 0 1 N N S N N N 17.422 21.202 26.554 4.320  -2.112 0.259  C27 A1BVV 21 
A1BVV C28 C21 C 0 1 N N N N N N 16.325 22.176 25.865 5.543  -2.683 -0.410 C28 A1BVV 22 
A1BVV C30 C22 C 0 1 N N N N N N 18.437 22.897 25.194 6.733  -4.520 -1.482 C30 A1BVV 23 
A1BVV C31 C23 C 0 1 N N N N N N 18.503 21.895 26.594 4.006  -2.916 1.522  C31 A1BVV 24 
A1BVV N08 N1  N 0 1 N N N N N N 19.758 16.285 25.926 -1.402 0.131  -0.006 N08 A1BVV 25 
A1BVV N20 N2  N 0 1 Y N N N N N 19.494 17.352 22.280 -4.097 0.118  1.182  N20 A1BVV 26 
A1BVV N22 N3  N 0 1 N N N N N N 18.047 18.591 28.346 2.284  0.035  0.148  N22 A1BVV 27 
A1BVV N29 N4  N 0 1 N N N N N N 17.167 23.223 25.008 5.544  -3.964 -0.831 N29 A1BVV 28 
A1BVV O01 O1  O 0 1 N N N N N N 20.121 18.743 27.302 0.639  0.010  1.636  O01 A1BVV 29 
A1BVV O14 O2  O 0 1 N N N N N N 22.039 13.651 20.878 -7.937 -1.311 -0.986 O14 A1BVV 30 
A1BVV O21 O3  O 0 1 N N N N N N 18.234 17.603 24.837 -2.316 -0.707 -1.850 O21 A1BVV 31 
A1BVV O25 O4  O 0 1 N N N N N N 17.845 21.192 30.794 4.661  1.318  2.670  O25 A1BVV 32 
A1BVV O32 O5  O 0 1 N N N N N N 15.142 22.111 25.976 6.526  -1.991 -0.570 O32 A1BVV 33 
A1BVV H2  H2  H 0 1 N N N N N N 20.807 14.664 23.565 -5.029 -1.104 -1.714 H2  A1BVV 34 
A1BVV H3  H3  H 0 1 N N N N N N 23.178 12.096 20.151 -9.867 -0.598 -0.800 H3  A1BVV 35 
A1BVV H4  H4  H 0 1 N N N N N N 21.991 12.802 19.002 -9.655 -1.949 -1.940 H4  A1BVV 36 
A1BVV H5  H5  H 0 1 N N N N N N 23.488 13.705 19.415 -9.595 -2.247 -0.186 H5  A1BVV 37 
A1BVV H6  H6  H 0 1 N N N N N N 18.095 16.236 27.225 0.029  -0.740 -1.268 H6  A1BVV 38 
A1BVV H7  H7  H 0 1 N N N N N N 20.805 15.368 27.809 -0.056 2.272  -0.789 H7  A1BVV 39 
A1BVV H8  H8  H 0 1 N N N N N N 20.277 16.572 29.033 1.150  1.444  -1.803 H8  A1BVV 40 
A1BVV H9  H9  H 0 1 N N N N N N 18.837 14.944 30.070 -1.136 0.441  -2.986 H9  A1BVV 41 
A1BVV H10 H10 H 0 1 N N N N N N 20.516 13.230 28.005 0.043  3.313  -3.429 H10 A1BVV 42 
A1BVV H11 H11 H 0 1 N N N N N N 19.801 12.605 29.530 -0.940 2.344  -4.652 H11 A1BVV 43 
A1BVV H12 H12 H 0 1 N N N N N N 17.403 13.286 28.684 -2.889 2.274  -3.030 H12 A1BVV 44 
A1BVV H13 H13 H 0 1 N N N N N N 18.118 13.911 27.159 -1.906 3.243  -1.807 H13 A1BVV 45 
A1BVV H14 H14 H 0 1 N N N N N N 21.953 14.762 18.483 -9.246 -0.714 1.193  H14 A1BVV 46 
A1BVV H15 H15 H 0 1 N N N N N N 20.816 16.868 17.849 -8.262 0.214  3.246  H15 A1BVV 47 
A1BVV H16 H16 H 0 1 N N N N N N 19.625 18.191 19.561 -5.856 0.662  3.385  H16 A1BVV 48 
A1BVV H17 H17 H 0 1 N N N N N N 18.963 20.462 28.677 2.930  -0.652 2.021  H17 A1BVV 49 
A1BVV H18 H18 H 0 1 N N N N N N 18.264 19.171 30.773 2.705  1.783  2.194  H18 A1BVV 50 
A1BVV H19 H19 H 0 1 N N N N N N 16.041 20.064 27.880 4.889  -0.098 -0.250 H19 A1BVV 51 
A1BVV H20 H20 H 0 1 N N N N N N 16.617 21.610 28.590 5.368  -0.605 1.387  H20 A1BVV 52 
A1BVV H21 H21 H 0 1 N N N N N N 17.518 20.307 25.922 3.473  -2.165 -0.425 H21 A1BVV 53 
A1BVV H22 H22 H 0 1 N N N N N N 19.080 23.585 24.626 7.580  -4.466 -0.798 H22 A1BVV 54 
A1BVV H23 H23 H 0 1 N N N N N N 18.681 22.967 26.264 6.548  -5.560 -1.750 H23 A1BVV 55 
A1BVV H24 H24 H 0 1 N N N N N N 18.606 21.867 24.847 6.956  -3.946 -2.382 H24 A1BVV 56 
A1BVV H25 H25 H 0 1 N N N N N N 18.791 22.186 25.573 3.122  -2.503 2.007  H25 A1BVV 57 
A1BVV H26 H26 H 0 1 N N N N N N 18.337 22.798 27.199 3.821  -3.956 1.254  H26 A1BVV 58 
A1BVV H27 H27 H 0 1 N N N N N N 19.307 21.294 27.044 4.853  -2.863 2.206  H27 A1BVV 59 
A1BVV H28 H28 H 0 1 N N N N N N 20.554 15.683 25.862 -1.520 0.450  0.902  H28 A1BVV 60 
A1BVV H29 H29 H 0 1 N N N N N N 18.965 18.200 22.289 -3.458 0.461  1.825  H29 A1BVV 61 
A1BVV H30 H30 H 0 1 N N N N N N 17.283 17.981 28.557 2.553  0.069  -0.784 H30 A1BVV 62 
A1BVV H31 H31 H 0 1 N N N N N N 16.811 23.970 24.447 4.758  -4.517 -0.703 H31 A1BVV 63 
A1BVV H32 H32 H 0 1 N N N N N N 18.762 21.414 30.682 4.471  0.766  3.441  H32 A1BVV 64 
A1BVV O1  O1  O 0 1 N Y N N N N 15.391 19.454 31.983 4.051  3.804  0.715  O1  A1BVV 65 
A1BVV O2  O2  O 0 1 N Y N N N N ?      ?      ?      5.206  1.891  -0.346 O2  A1BVV 66 
A1BVV O3  O3  O 0 1 N Y N N N N ?      ?      ?      2.941  2.302  -0.669 O3  A1BVV 67 
A1BVV H1  H1  H 0 1 N Y N N N N ?      ?      ?      3.061  2.821  -1.475 H1  A1BVV 68 
# 
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 
A1BVV S1  C24 SING N N 1  
A1BVV C12 C11 SING Y N 2  
A1BVV C12 C13 DOUB Y N 3  
A1BVV C12 C19 SING Y N 4  
A1BVV C10 C11 DOUB Y N 5  
A1BVV C10 C09 SING N N 6  
A1BVV C10 N20 SING Y N 7  
A1BVV C13 C16 SING Y N 8  
A1BVV C13 O14 SING N N 9  
A1BVV C15 O14 SING N N 10 
A1BVV C02 C03 SING N N 11 
A1BVV C02 N22 SING N N 12 
A1BVV C02 O01 DOUB N N 13 
A1BVV C03 C04 SING N N 14 
A1BVV C03 N08 SING N N 15 
A1BVV C04 C05 SING N N 16 
A1BVV C05 C06 SING N N 17 
A1BVV C05 C07 SING N N 18 
A1BVV C06 C07 SING N N 19 
A1BVV C09 N08 SING N N 20 
A1BVV C09 O21 DOUB N N 21 
A1BVV C16 C17 DOUB Y N 22 
A1BVV C17 C18 SING Y N 23 
A1BVV C18 C19 DOUB Y N 24 
A1BVV C19 N20 SING Y N 25 
A1BVV C23 C24 SING N N 26 
A1BVV C23 C26 SING N N 27 
A1BVV C23 N22 SING N N 28 
A1BVV C24 O25 SING N N 29 
A1BVV C26 C27 SING N N 30 
A1BVV C27 C28 SING N N 31 
A1BVV C27 C31 SING N N 32 
A1BVV C28 N29 SING N N 33 
A1BVV C28 O32 DOUB N N 34 
A1BVV C30 N29 SING N N 35 
A1BVV C11 H2  SING N N 36 
A1BVV C15 H3  SING N N 37 
A1BVV C15 H4  SING N N 38 
A1BVV C15 H5  SING N N 39 
A1BVV C03 H6  SING N N 40 
A1BVV C04 H7  SING N N 41 
A1BVV C04 H8  SING N N 42 
A1BVV C05 H9  SING N N 43 
A1BVV C06 H10 SING N N 44 
A1BVV C06 H11 SING N N 45 
A1BVV C07 H12 SING N N 46 
A1BVV C07 H13 SING N N 47 
A1BVV C16 H14 SING N N 48 
A1BVV C17 H15 SING N N 49 
A1BVV C18 H16 SING N N 50 
A1BVV C23 H17 SING N N 51 
A1BVV C24 H18 SING N N 52 
A1BVV C26 H19 SING N N 53 
A1BVV C26 H20 SING N N 54 
A1BVV C27 H21 SING N N 55 
A1BVV C30 H22 SING N N 56 
A1BVV C30 H23 SING N N 57 
A1BVV C30 H24 SING N N 58 
A1BVV C31 H25 SING N N 59 
A1BVV C31 H26 SING N N 60 
A1BVV C31 H27 SING N N 61 
A1BVV N08 H28 SING N N 62 
A1BVV N20 H29 SING N N 63 
A1BVV N22 H30 SING N N 64 
A1BVV N29 H31 SING N N 65 
A1BVV O25 H32 SING N N 66 
A1BVV S1  O1  DOUB N N 67 
A1BVV S1  O2  DOUB N N 68 
A1BVV S1  O3  SING N N 69 
A1BVV O3  H1  SING N N 70 
# 
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 
A1BVV SMILES           ACDLabs              14.52   "CNC(=O)C(C)CC(NC(=O)C(CC1CC1)NC(=O)c1cc2c(cccc2OC)[NH]1)C(O)S(=O)(=O)O"                                                                                                                                                                   
A1BVV InChI            InChI                1.06    "InChI=1S/C23H32N4O8S/c1-12(20(28)24-2)9-18(23(31)36(32,33)34)27-21(29)16(10-13-7-8-13)26-22(30)17-11-14-15(25-17)5-4-6-19(14)35-3/h4-6,11-13,16,18,23,25,31H,7-10H2,1-3H3,(H,24,28)(H,26,30)(H,27,29)(H,32,33,34)/t12-,16-,18-,23-/m0/s1" 
A1BVV InChIKey         InChI                1.06    LRZYSGDVBCJBRD-HGPWOKMFSA-N                                                                                                                                                                                                                
A1BVV SMILES_CANONICAL CACTVS               3.385   "CNC(=O)[C@@H](C)C[C@H](NC(=O)[C@H](CC1CC1)NC(=O)c2[nH]c3cccc(OC)c3c2)[C@@H](O)[S](O)(=O)=O"                                                                                                                                               
A1BVV SMILES           CACTVS               3.385   "CNC(=O)[CH](C)C[CH](NC(=O)[CH](CC1CC1)NC(=O)c2[nH]c3cccc(OC)c3c2)[CH](O)[S](O)(=O)=O"                                                                                                                                                     
A1BVV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[C@@H](C[C@@H]([C@@H](O)S(=O)(=O)O)NC(=O)[C@H](CC1CC1)NC(=O)c2cc3c([nH]2)cccc3OC)C(=O)NC"                                                                                                                                                
A1BVV SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(CC(C(O)S(=O)(=O)O)NC(=O)C(CC1CC1)NC(=O)c2cc3c([nH]2)cccc3OC)C(=O)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 
A1BVV "SYSTEMATIC NAME" ACDLabs              14.52   "(1S,2S,4S)-2-{[3-cyclopropyl-N-(4-methoxy-1H-indole-2-carbonyl)-L-alanyl]amino}-1-hydroxy-4-methyl-5-(methylamino)-5-oxopentane-1-sulfonic acid"                                         
A1BVV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(1~{S},2~{S},4~{S})-2-[[(2~{S})-3-cyclopropyl-2-[(4-methoxy-1~{H}-indol-2-yl)carbonylamino]propanoyl]amino]-4-methyl-5-(methylamino)-1-oxidanyl-5-oxidanylidene-pentane-1-sulfonic acid" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BVV 
_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               C24 
_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      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BVV "Create component"         2025-02-03 RCSB 
A1BVV "Modify PCM"               2025-08-13 RCSB 
A1BVV "Modify leaving atom flag" 2025-08-14 RCSB 
A1BVV "Modify PCM"               2025-08-14 RCSB 
A1BVV "Initial release"          2025-08-20 RCSB 
# 
