data_A1BH7
# 
_chem_comp.id                                    A1BH7 
_chem_comp.name                                  "methyl 4-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}butanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H18 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-22 
_chem_comp.pdbx_modified_date                    2024-12-06 
_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                        302.325 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BH7 
_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        9EGR 
_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 
A1BH7 C02  C1  C 0 1 N N N N N N -10.934 -1.099 31.928 -3.091 -0.507 -0.049 C02  A1BH7 1  
A1BH7 C03  C2  C 0 1 Y N N N N N -10.919 -1.375 33.381 -4.256 0.410  -0.021 C03  A1BH7 2  
A1BH7 C06  C3  C 0 1 Y N N N N N -11.002 -1.343 35.558 -6.282 1.233  0.003  C06  A1BH7 3  
A1BH7 C07  C4  C 0 1 N N N N N N -11.112 -1.173 37.024 -7.774 1.441  0.008  C07  A1BH7 4  
A1BH7 C08  C5  C 0 1 Y N N N N N -11.194 -0.555 34.494 -5.631 0.047  -0.034 C08  A1BH7 5  
A1BH7 C10  C6  C 0 1 Y N N N N N -11.329 0.735  30.295 -0.744 -0.873 0.060  C10  A1BH7 6  
A1BH7 C11  C7  C 0 1 Y N N N N N -10.515 0.227  29.293 0.450  -0.549 -0.573 C11  A1BH7 7  
A1BH7 C12  C8  C 0 1 Y N N N N N -10.536 0.769  28.012 1.532  -1.403 -0.480 C12  A1BH7 8  
A1BH7 C13  C9  C 0 1 N N N N N N -9.627  0.184  26.959 2.827  -1.053 -1.166 C13  A1BH7 9  
A1BH7 C14  C10 C 0 1 N N N N N N -8.924  1.054  25.944 3.708  -0.245 -0.211 C14  A1BH7 10 
A1BH7 C15  C11 C 0 1 N N N N N N -8.501  2.416  26.475 5.023  0.111  -0.908 C15  A1BH7 11 
A1BH7 C16  C12 C 0 1 N N N N N N -9.142  3.430  25.574 5.891  0.907  0.033  C16  A1BH7 12 
A1BH7 C18  C13 C 0 1 N N N N N N -9.374  5.700  25.049 7.881  2.092  0.592  C18  A1BH7 13 
A1BH7 C20  C14 C 0 1 Y N N N N N -11.391 1.840  27.756 1.428  -2.578 0.241  C20  A1BH7 14 
A1BH7 C21  C15 C 0 1 Y N N N N N -12.194 2.354  28.755 0.241  -2.903 0.872  C21  A1BH7 15 
A1BH7 C22  C16 C 0 1 Y N N N N N -12.168 1.806  30.022 -0.845 -2.054 0.784  C22  A1BH7 16 
A1BH7 N04  N1  N 0 1 Y N N N N N -10.574 -2.580 33.753 -4.226 1.719  0.026  N04  A1BH7 17 
A1BH7 N09  N2  N 0 1 N N N N N N -11.286 0.169  31.591 -1.839 -0.008 -0.027 N09  A1BH7 18 
A1BH7 O01  O1  O 0 1 N N N N N N -10.641 -1.976 31.123 -3.266 -1.709 -0.088 O01  A1BH7 19 
A1BH7 O05  O2  O 0 1 Y N N N N N -10.630 -2.576 35.152 -5.341 2.187  0.038  O05  A1BH7 20 
A1BH7 O17  O3  O 0 1 N N N N N N -8.812  4.676  25.900 7.100  1.331  -0.366 O17  A1BH7 21 
A1BH7 O19  O4  O 0 1 N N N N N N -9.882  3.167  24.655 5.497  1.163  1.146  O19  A1BH7 22 
A1BH7 H072 H1  H 0 0 N N N N N N -10.860 -2.120 37.523 -8.135 1.459  1.037  H072 A1BH7 23 
A1BH7 H073 H2  H 0 0 N N N N N N -10.417 -0.388 37.355 -8.011 2.389  -0.476 H073 A1BH7 24 
A1BH7 H071 H3  H 0 0 N N N N N N -12.141 -0.884 37.283 -8.256 0.627  -0.532 H071 A1BH7 25 
A1BH7 H081 H4  H 0 0 N N N N N N -11.494 0.482  34.489 -6.057 -0.945 -0.066 H081 A1BH7 26 
A1BH7 H111 H5  H 0 0 N N N N N N -9.856  -0.601 29.510 0.531  0.368  -1.137 H111 A1BH7 27 
A1BH7 H132 H6  H 0 0 N N N N N N -10.237 -0.529 26.385 3.346  -1.968 -1.452 H132 A1BH7 28 
A1BH7 H131 H7  H 0 0 N N N N N N -8.838  -0.360 27.499 2.618  -0.460 -2.057 H131 A1BH7 29 
A1BH7 H141 H8  H 0 0 N N N N N N -8.024  0.524  25.600 3.189  0.670  0.075  H141 A1BH7 30 
A1BH7 H142 H9  H 0 0 N N N N N N -9.605  1.211  25.094 3.917  -0.837 0.679  H142 A1BH7 31 
A1BH7 H151 H10 H 0 0 N N N N N N -8.851  2.548  27.509 5.542  -0.804 -1.194 H151 A1BH7 32 
A1BH7 H152 H11 H 0 0 N N N N N N -7.406  2.515  26.443 4.814  0.703  -1.798 H152 A1BH7 33 
A1BH7 H183 H12 H 0 0 N N N N N N -9.044  6.690  25.399 8.834  2.372  0.144  H183 A1BH7 34 
A1BH7 H182 H13 H 0 0 N N N N N N -9.034  5.545  24.015 7.334  2.991  0.874  H182 A1BH7 35 
A1BH7 H181 H14 H 0 0 N N N N N N -10.472 5.645  25.086 8.061  1.484  1.479  H181 A1BH7 36 
A1BH7 H201 H15 H 0 0 N N N N N N -11.426 2.272  26.767 2.276  -3.243 0.312  H201 A1BH7 37 
A1BH7 H211 H16 H 0 0 N N N N N N -12.846 3.189  28.544 0.163  -3.822 1.434  H211 A1BH7 38 
A1BH7 H221 H17 H 0 0 N N N N N N -12.800 2.210  30.799 -1.771 -2.309 1.277  H221 A1BH7 39 
A1BH7 H091 H18 H 0 0 N N N N N N -11.545 0.772  32.346 -1.699 0.950  -0.071 H091 A1BH7 40 
# 
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 
A1BH7 O01 C02  DOUB N N 1  
A1BH7 C03 N04  DOUB Y N 2  
A1BH7 N04 O05  SING Y N 3  
A1BH7 O05 C06  SING Y N 4  
A1BH7 C06 C07  SING N N 5  
A1BH7 C06 C08  DOUB Y N 6  
A1BH7 C02 C03  SING N N 7  
A1BH7 C02 N09  SING N N 8  
A1BH7 N09 C10  SING N N 9  
A1BH7 C10 C11  DOUB Y N 10 
A1BH7 C11 C12  SING Y N 11 
A1BH7 C13 C14  SING N N 12 
A1BH7 C14 C15  SING N N 13 
A1BH7 C15 C16  SING N N 14 
A1BH7 O17 C18  SING N N 15 
A1BH7 C16 O17  SING N N 16 
A1BH7 C16 O19  DOUB N N 17 
A1BH7 C12 C13  SING N N 18 
A1BH7 C12 C20  DOUB Y N 19 
A1BH7 C20 C21  SING Y N 20 
A1BH7 C21 C22  DOUB Y N 21 
A1BH7 C03 C08  SING Y N 22 
A1BH7 C10 C22  SING Y N 23 
A1BH7 C07 H072 SING N N 24 
A1BH7 C07 H073 SING N N 25 
A1BH7 C07 H071 SING N N 26 
A1BH7 C08 H081 SING N N 27 
A1BH7 C11 H111 SING N N 28 
A1BH7 C13 H132 SING N N 29 
A1BH7 C13 H131 SING N N 30 
A1BH7 C14 H141 SING N N 31 
A1BH7 C14 H142 SING N N 32 
A1BH7 C15 H151 SING N N 33 
A1BH7 C15 H152 SING N N 34 
A1BH7 C18 H183 SING N N 35 
A1BH7 C18 H182 SING N N 36 
A1BH7 C18 H181 SING N N 37 
A1BH7 C20 H201 SING N N 38 
A1BH7 C21 H211 SING N N 39 
A1BH7 C22 H221 SING N N 40 
A1BH7 N09 H091 SING N N 41 
# 
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 
A1BH7 SMILES           ACDLabs              14.52   "Cc1cc(no1)C(=O)Nc1cc(CCCC(=O)OC)ccc1"                                                                                     
A1BH7 InChI            InChI                1.06    "InChI=1S/C16H18N2O4/c1-11-9-14(18-22-11)16(20)17-13-7-3-5-12(10-13)6-4-8-15(19)21-2/h3,5,7,9-10H,4,6,8H2,1-2H3,(H,17,20)" 
A1BH7 InChIKey         InChI                1.06    QXRDFNLRULOJRX-UHFFFAOYSA-N                                                                                                
A1BH7 SMILES_CANONICAL CACTVS               3.385   "COC(=O)CCCc1cccc(NC(=O)c2cc(C)on2)c1"                                                                                     
A1BH7 SMILES           CACTVS               3.385   "COC(=O)CCCc1cccc(NC(=O)c2cc(C)on2)c1"                                                                                     
A1BH7 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(no1)C(=O)Nc2cccc(c2)CCCC(=O)OC"                                                                                     
A1BH7 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc(no1)C(=O)Nc2cccc(c2)CCCC(=O)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 
A1BH7 "SYSTEMATIC NAME" ACDLabs              14.52   "methyl 4-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}butanoate"  
A1BH7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "methyl 4-[3-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]phenyl]butanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BH7 "Create component" 2024-11-22 RCSB 
A1BH7 "Initial release"  2024-12-11 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1BH7 
_pdbx_chem_comp_pcm.modified_residue_id                HIS 
_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               C14 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   NE2 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
