data_MU3
# 
_chem_comp.id                                    MU3 
_chem_comp.name                                  "(4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-16 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        284.313 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MU3 
_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        7GDN 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
MU3 N1  N1  N 0 1 Y N N N N N 7.666  0.093  18.386 2.213  1.214  1.418  N1  MU3 1  
MU3 N3  N2  N 0 1 Y N N N N N 5.754  0.557  19.369 3.332  0.080  -0.030 N3  MU3 2  
MU3 C4  C1  C 0 1 N N N N N N 3.873  2.005  20.252 4.254  -2.109 -0.984 C4  MU3 3  
MU3 C5  C2  C 0 1 N N N N N N 4.919  1.960  21.317 5.187  -0.985 -1.436 C5  MU3 4  
MU3 C6  C3  C 0 1 N N R N N N 8.761  -0.329 22.863 -1.487 0.765  -0.824 C6  MU3 5  
MU3 C7  C4  C 0 1 N N N N N N 8.100  0.459  24.026 -2.346 2.031  -0.786 C7  MU3 6  
MU3 C8  C5  C 0 1 N N N N N N 8.964  0.427  25.267 -3.747 1.678  -1.304 C8  MU3 7  
MU3 C10 C6  C 0 1 Y N N N N N 12.329 0.439  23.952 -4.272 -1.410 0.558  C10 MU3 8  
MU3 C13 C7  C 0 1 Y N N N N N 11.037 -1.048 21.998 -1.534 -1.500 0.210  C13 MU3 9  
MU3 O   O1  O 0 1 N N N N N N 8.861  1.401  21.172 -0.219 1.693  0.938  O   MU3 10 
MU3 C   C8  C 0 1 N N N N N N 8.405  0.316  21.520 -0.209 1.004  -0.060 C   MU3 11 
MU3 C14 C9  C 0 1 Y N N N N N 10.274 -0.378 22.950 -2.240 -0.380 -0.196 C14 MU3 12 
MU3 C12 C10 C 0 1 Y N N N N N 12.420 -0.972 22.016 -2.192 -2.569 0.785  C12 MU3 13 
MU3 C11 C11 C 0 1 Y N N N N N 13.061 -0.217 22.971 -3.563 -2.524 0.959  C11 MU3 14 
MU3 C9  C12 C 0 1 Y N N N N N 10.945 0.332  23.951 -3.612 -0.330 -0.021 C9  MU3 15 
MU3 O1  O2  O 0 1 N N N N N N 10.298 0.919  25.013 -4.343 0.752  -0.394 O1  MU3 16 
MU3 N   N3  N 0 1 N N N N N N 7.500  -0.372 20.764 0.944  0.451  -0.486 N   MU3 17 
MU3 C1  C13 C 0 1 Y N N N N N 7.017  0.044  19.534 2.100  0.583  0.274  C1  MU3 18 
MU3 C2  C14 C 0 1 Y N N N N N 5.688  0.903  18.052 4.149  0.456  0.998  C2  MU3 19 
MU3 N2  N4  N 0 1 Y N N N N N 6.808  0.652  17.447 3.424  1.136  1.842  N2  MU3 20 
MU3 C3  C15 C 0 1 N N N N N N 4.734  0.802  20.402 3.700  -0.701 -1.212 C3  MU3 21 
MU3 H1  H1  H 0 1 N N N N N N 4.000  2.668  19.383 3.997  -2.875 -1.716 H1  MU3 22 
MU3 H2  H2  H 0 1 N N N N N N 2.808  1.957  20.524 4.343  -2.454 0.046  H2  MU3 23 
MU3 H3  H3  H 0 1 N N N N N N 5.817  2.590  21.233 5.891  -0.590 -0.703 H3  MU3 24 
MU3 H4  H4  H 0 1 N N N N N N 4.625  1.879  22.374 5.545  -1.011 -2.465 H4  MU3 25 
MU3 H5  H5  H 0 1 N N N N N N 8.371  -1.357 22.874 -1.249 0.519  -1.859 H5  MU3 26 
MU3 H6  H6  H 0 1 N N N N N N 7.956  1.504  23.715 -2.415 2.398  0.238  H6  MU3 27 
MU3 H7  H7  H 0 1 N N N N N N 7.124  0.007  24.256 -1.902 2.796  -1.422 H7  MU3 28 
MU3 H8  H8  H 0 1 N N N N N N 8.496  1.053  26.041 -4.356 2.580  -1.361 H8  MU3 29 
MU3 H9  H9  H 0 1 N N N N N N 9.031  -0.611 25.626 -3.669 1.224  -2.292 H9  MU3 30 
MU3 H10 H10 H 0 1 N N N N N N 12.831 1.026  24.707 -5.343 -1.376 0.694  H10 MU3 31 
MU3 H11 H11 H 0 1 N N N N N N 10.545 -1.634 21.236 -0.463 -1.538 0.075  H11 MU3 32 
MU3 H12 H12 H 0 1 N N N N N N 12.998 -1.508 21.277 -1.636 -3.440 1.100  H12 MU3 33 
MU3 H13 H13 H 0 1 N N N N N N 14.138 -0.134 22.958 -4.079 -3.360 1.408  H13 MU3 34 
MU3 H14 H14 H 0 1 N N N N N N 7.161  -1.241 21.125 0.967  -0.038 -1.323 H14 MU3 35 
MU3 H15 H15 H 0 1 N N N N N N 4.818  1.330  17.575 5.201  0.232  1.094  H15 MU3 36 
MU3 H16 H16 H 0 1 N N N N N N 4.253  -0.087 20.836 3.080  -0.541 -2.094 H16 MU3 37 
# 
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 
MU3 N2  C2  DOUB Y N 1  
MU3 N2  N1  SING Y N 2  
MU3 C2  N3  SING Y N 3  
MU3 N1  C1  DOUB Y N 4  
MU3 N3  C1  SING Y N 5  
MU3 N3  C3  SING N N 6  
MU3 C1  N   SING N N 7  
MU3 C4  C3  SING N N 8  
MU3 C4  C5  SING N N 9  
MU3 C3  C5  SING N N 10 
MU3 N   C   SING N N 11 
MU3 O   C   DOUB N N 12 
MU3 C   C6  SING N N 13 
MU3 C13 C12 DOUB Y N 14 
MU3 C13 C14 SING Y N 15 
MU3 C12 C11 SING Y N 16 
MU3 C6  C14 SING N N 17 
MU3 C6  C7  SING N N 18 
MU3 C14 C9  DOUB Y N 19 
MU3 C11 C10 DOUB Y N 20 
MU3 C9  C10 SING Y N 21 
MU3 C9  O1  SING N N 22 
MU3 C7  C8  SING N N 23 
MU3 O1  C8  SING N N 24 
MU3 C4  H1  SING N N 25 
MU3 C4  H2  SING N N 26 
MU3 C5  H3  SING N N 27 
MU3 C5  H4  SING N N 28 
MU3 C6  H5  SING N N 29 
MU3 C7  H6  SING N N 30 
MU3 C7  H7  SING N N 31 
MU3 C8  H8  SING N N 32 
MU3 C8  H9  SING N N 33 
MU3 C10 H10 SING N N 34 
MU3 C13 H11 SING N N 35 
MU3 C12 H12 SING N N 36 
MU3 C11 H13 SING N N 37 
MU3 N   H14 SING N N 38 
MU3 C2  H15 SING N N 39 
MU3 C3  H16 SING N N 40 
# 
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 
MU3 SMILES           ACDLabs              12.01 "O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21"                                                                                                   
MU3 InChI            InChI                1.06  "InChI=1S/C15H16N4O2/c20-14(17-15-18-16-9-19(15)10-5-6-10)12-7-8-21-13-4-2-1-3-11(12)13/h1-4,9-10,12H,5-8H2,(H,17,18,20)/t12-/m1/s1" 
MU3 InChIKey         InChI                1.06  BMUGFKLSYMKHTP-GFCCVEGCSA-N                                                                                                          
MU3 SMILES_CANONICAL CACTVS               3.385 "O=C(Nc1nncn1C2CC2)[C@@H]3CCOc4ccccc34"                                                                                              
MU3 SMILES           CACTVS               3.385 "O=C(Nc1nncn1C2CC2)[CH]3CCOc4ccccc34"                                                                                                
MU3 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)[C@@H](CCO2)C(=O)Nc3nncn3C4CC4"                                                                                          
MU3 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)C(CCO2)C(=O)Nc3nncn3C4CC4"                                                                                               
# 
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 
MU3 "SYSTEMATIC NAME" ACDLabs              12.01 "(4R)-N-(4-cyclopropyl-4H-1,2,4-triazol-3-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide"   
MU3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(4~{R})-~{N}-(4-cyclopropyl-1,2,4-triazol-3-yl)-3,4-dihydro-2~{H}-chromene-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
MU3 "Create component" 2023-08-16 RCSB 
MU3 "Initial release"  2023-11-08 RCSB 
# 
