data_X5W
# 
_chem_comp.id                                    X5W 
_chem_comp.name                                  "[3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C27 H25 B N3 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-02 
_chem_comp.pdbx_modified_date                    2024-02-02 
_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                        498.315 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X5W 
_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        8SYC 
_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 
X5W C10 C1  C 0 1 Y N N N N N -15.189 30.982 4.219  -3.807 1.390  1.248  C10 X5W 1  
X5W N12 N1  N 0 1 Y N N N N N -15.908 29.519 2.515  -3.373 -0.371 -0.285 N12 X5W 2  
X5W C13 C2  C 0 1 Y N N N N N -14.714 28.809 2.556  -4.638 -0.790 -0.213 C13 X5W 3  
X5W C15 C3  C 0 1 N N N N N N -17.517 31.286 3.207  -1.533 1.093  0.287  C15 X5W 4  
X5W C20 C4  C 0 1 Y N N N N N -21.586 32.252 0.502  2.171  2.699  -0.940 C20 X5W 5  
X5W C21 C5  C 0 1 Y N N N N N -22.185 32.933 1.566  3.214  1.790  -1.113 C21 X5W 6  
X5W C22 C6  C 0 1 Y N N N N N -21.567 32.976 2.809  2.951  0.422  -1.089 C22 X5W 7  
X5W C24 C7  C 0 1 N N N N N N -22.209 33.660 4.024  4.054  -0.547 -1.271 C24 X5W 8  
X5W C28 C8  C 0 1 N N N N N N -22.169 35.088 6.098  5.178  -2.634 -0.709 C28 X5W 9  
X5W C01 C9  C 0 1 N N N N N N -14.294 25.576 -0.207 -8.156 -3.769 -1.448 C01 X5W 10 
X5W O02 O1  O 0 1 N N N N N N -13.283 25.847 0.742  -6.785 -3.388 -1.584 O02 X5W 11 
X5W C03 C10 C 0 1 Y N N N N N -13.386 26.941 1.648  -6.371 -2.312 -0.865 C03 X5W 12 
X5W C04 C11 C 0 1 Y N N N N N -12.327 27.294 2.532  -7.281 -1.640 -0.042 C04 X5W 13 
X5W C05 C12 C 0 1 Y N N N N N -12.472 28.375 3.411  -6.892 -0.563 0.693  C05 X5W 14 
X5W C06 C13 C 0 1 Y N N N N N -13.701 29.151 3.422  -5.564 -0.116 0.623  C06 X5W 15 
X5W C07 C14 C 0 1 Y N N N N N -13.944 30.290 4.296  -5.130 1.005  1.365  C07 X5W 16 
X5W O08 O2  O 0 1 N N N N N N -12.939 30.685 5.201  -5.986 1.684  2.169  O08 X5W 17 
X5W C09 C15 C 0 1 N N N N N N -13.228 31.766 6.042  -5.456 2.804  2.881  C09 X5W 18 
X5W C11 C16 C 0 1 Y N N N N N -16.167 30.557 3.304  -2.950 0.672  0.406  C11 X5W 19 
X5W C14 C17 C 0 1 Y N N N N N -14.557 27.698 1.671  -5.071 -1.903 -0.956 C14 X5W 20 
X5W O16 O3  O 0 1 N N N N N N -17.752 32.098 4.043  -1.129 2.050  0.916  O16 X5W 21 
X5W N17 N2  N 0 1 N N N N N N -18.463 30.941 2.131  -0.694 0.413  -0.520 N17 X5W 22 
X5W C18 C18 C 0 1 Y N N N N N -19.754 31.612 1.959  0.612  0.873  -0.718 C18 X5W 23 
X5W C19 C19 C 0 1 Y N N N N N -20.367 31.593 0.708  0.869  2.236  -0.742 C19 X5W 24 
X5W C23 C20 C 0 1 Y N N N N N -20.368 32.301 3.003  1.647  -0.034 -0.890 C23 X5W 25 
X5W O25 O4  O 0 1 N N N N N N -23.332 33.375 4.282  4.974  -0.286 -2.022 O25 X5W 26 
X5W N26 N3  N 0 1 N N N N N N -21.491 34.561 4.919  4.039  -1.719 -0.606 N26 X5W 27 
X5W C27 C21 C 0 1 N N N N N N -20.108 34.922 4.666  2.884  -2.077 0.221  C27 X5W 28 
X5W C29 C22 C 0 1 Y N N N N N -22.125 33.979 7.184  6.175  -2.320 0.376  C29 X5W 29 
X5W C30 C23 C 0 1 Y N N N N N -23.311 33.406 7.668  6.080  -2.945 1.605  C30 X5W 30 
X5W C31 C24 C 0 1 Y N N N N N -23.275 32.402 8.640  6.995  -2.657 2.600  C31 X5W 31 
X5W C32 C25 C 0 1 Y N N N N N -22.052 31.960 9.131  8.005  -1.743 2.366  C32 X5W 32 
X5W C33 C26 C 0 1 Y N N N N N -20.861 32.509 8.657  8.101  -1.118 1.137  C33 X5W 33 
X5W C34 C27 C 0 1 Y N N N N N -20.899 33.512 7.687  7.189  -1.410 0.140  C34 X5W 34 
X5W B35 B1  B 0 1 N N N N N N -22.330 32.254 -0.899 2.463  4.242  -0.961 B35 X5W 35 
X5W O36 O5  O 0 1 N N N N N N -21.827 31.601 -1.949 3.648  4.662  -1.140 O36 X5W 36 
X5W O37 O6  O 0 1 N N N N N N -23.499 32.893 -1.081 1.401  5.167  -0.778 O37 X5W 37 
X5W H1  H1  H 0 1 N N N N N N -15.379 31.829 4.861  -3.438 2.242  1.799  H1  X5W 38 
X5W H2  H2  H 0 1 N N N N N N -23.134 33.428 1.421  4.222  2.145  -1.266 H2  X5W 39 
X5W H3  H3  H 0 1 N N N N N N -21.653 35.990 6.459  4.830  -3.661 -0.596 H3  X5W 40 
X5W H4  H4  H 0 1 N N N N N N -23.213 35.336 5.854  5.652  -2.516 -1.684 H4  X5W 41 
X5W H5  H5  H 0 1 N N N N N N -14.014 24.693 -0.800 -8.354 -4.640 -2.073 H5  X5W 42 
X5W H6  H6  H 0 1 N N N N N N -15.243 25.381 0.314  -8.363 -4.015 -0.407 H6  X5W 43 
X5W H7  H7  H 0 1 N N N N N N -14.413 26.443 -0.874 -8.795 -2.944 -1.761 H7  X5W 44 
X5W H8  H8  H 0 1 N N N N N N -11.408 26.726 2.525  -8.304 -1.983 0.014  H8  X5W 45 
X5W H9  H9  H 0 1 N N N N N N -11.667 28.633 4.083  -7.604 -0.053 1.325  H9  X5W 46 
X5W H10 H10 H 0 1 N N N N N N -12.364 31.967 6.692  -6.244 3.256  3.484  H10 X5W 47 
X5W H11 H11 H 0 1 N N N N N N -13.443 32.657 5.433  -4.646 2.472  3.529  H11 X5W 48 
X5W H12 H12 H 0 1 N N N N N N -14.104 31.524 6.661  -5.076 3.539  2.171  H12 X5W 49 
X5W H13 H13 H 0 1 N N N N N N -15.365 27.438 1.003  -4.379 -2.431 -1.595 H13 X5W 50 
X5W H14 H14 H 0 1 N N N N N N -18.212 30.216 1.489  -0.996 -0.396 -0.962 H14 X5W 51 
X5W H15 H15 H 0 1 N N N N N N -19.898 31.066 -0.110 0.061  2.940  -0.608 H15 X5W 52 
X5W H16 H16 H 0 1 N N N N N N -19.905 32.311 3.978  1.443  -1.095 -0.871 H16 X5W 53 
X5W H17 H17 H 0 1 N N N N N N -19.757 35.606 5.453  2.155  -2.615 -0.386 H17 X5W 54 
X5W H18 H18 H 0 1 N N N N N N -19.487 34.014 4.665  3.209  -2.711 1.045  H18 X5W 55 
X5W H19 H19 H 0 1 N N N N N N -20.032 35.420 3.688  2.427  -1.170 0.619  H19 X5W 56 
X5W H20 H20 H 0 1 N N N N N N -24.262 33.745 7.285  5.290  -3.659 1.788  H20 X5W 57 
X5W H21 H21 H 0 1 N N N N N N -24.194 31.971 9.008  6.920  -3.145 3.561  H21 X5W 58 
X5W H22 H22 H 0 1 N N N N N N -22.024 31.187 9.884  8.720  -1.518 3.144  H22 X5W 59 
X5W H23 H23 H 0 1 N N N N N N -19.913 32.160 9.039  8.890  -0.404 0.955  H23 X5W 60 
X5W H24 H24 H 0 1 N N N N N N -19.975 33.934 7.319  7.266  -0.924 -0.821 H24 X5W 61 
X5W H25 H25 H 0 1 N N N N N N -23.792 32.769 -1.976 1.630  6.107  -0.799 H25 X5W 62 
# 
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 
X5W O36 B35 DOUB N N 1  
X5W O37 B35 SING N N 2  
X5W B35 C20 SING N N 3  
X5W C01 O02 SING N N 4  
X5W C20 C19 DOUB Y N 5  
X5W C20 C21 SING Y N 6  
X5W C19 C18 SING Y N 7  
X5W O02 C03 SING N N 8  
X5W C21 C22 DOUB Y N 9  
X5W C03 C14 DOUB Y N 10 
X5W C03 C04 SING Y N 11 
X5W C14 C13 SING Y N 12 
X5W C18 N17 SING N N 13 
X5W C18 C23 DOUB Y N 14 
X5W N17 C15 SING N N 15 
X5W N12 C13 SING Y N 16 
X5W N12 C11 DOUB Y N 17 
X5W C04 C05 DOUB Y N 18 
X5W C13 C06 DOUB Y N 19 
X5W C22 C23 SING Y N 20 
X5W C22 C24 SING N N 21 
X5W C15 C11 SING N N 22 
X5W C15 O16 DOUB N N 23 
X5W C11 C10 SING Y N 24 
X5W C05 C06 SING Y N 25 
X5W C06 C07 SING Y N 26 
X5W C24 O25 DOUB N N 27 
X5W C24 N26 SING N N 28 
X5W C10 C07 DOUB Y N 29 
X5W C07 O08 SING N N 30 
X5W C27 N26 SING N N 31 
X5W N26 C28 SING N N 32 
X5W O08 C09 SING N N 33 
X5W C28 C29 SING N N 34 
X5W C29 C30 DOUB Y N 35 
X5W C29 C34 SING Y N 36 
X5W C30 C31 SING Y N 37 
X5W C34 C33 DOUB Y N 38 
X5W C31 C32 DOUB Y N 39 
X5W C33 C32 SING Y N 40 
X5W C10 H1  SING N N 41 
X5W C21 H2  SING N N 42 
X5W C28 H3  SING N N 43 
X5W C28 H4  SING N N 44 
X5W C01 H5  SING N N 45 
X5W C01 H6  SING N N 46 
X5W C01 H7  SING N N 47 
X5W C04 H8  SING N N 48 
X5W C05 H9  SING N N 49 
X5W C09 H10 SING N N 50 
X5W C09 H11 SING N N 51 
X5W C09 H12 SING N N 52 
X5W C14 H13 SING N N 53 
X5W N17 H14 SING N N 54 
X5W C19 H15 SING N N 55 
X5W C23 H16 SING N N 56 
X5W C27 H17 SING N N 57 
X5W C27 H18 SING N N 58 
X5W C27 H19 SING N N 59 
X5W C30 H20 SING N N 60 
X5W C31 H21 SING N N 61 
X5W C32 H22 SING N N 62 
X5W C33 H23 SING N N 63 
X5W C34 H24 SING N N 64 
X5W O37 H25 SING N N 65 
# 
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 
X5W InChI            InChI                1.06  "InChI=1S/C27H25BN3O6/c1-31(16-17-7-5-4-6-8-17)27(33)18-11-19(28(34)35)13-20(12-18)29-26(32)24-15-25(37-3)22-10-9-21(36-2)14-23(22)30-24/h4-15,34H,16H2,1-3H3,(H,29,32)" 
X5W InChIKey         InChI                1.06  ZSCFNVNMTWBBBO-UHFFFAOYSA-N                                                                                                                                              
X5W SMILES_CANONICAL CACTVS               3.385 "COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C(=O)N(C)Cc4ccccc4)[B](O)=O"                                                                                                     
X5W SMILES           CACTVS               3.385 "COc1ccc2c(OC)cc(nc2c1)C(=O)Nc3cc(cc(c3)C(=O)N(C)Cc4ccccc4)[B](O)=O"                                                                                                     
X5W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "B(=O)(c1cc(cc(c1)NC(=O)c2cc(c3ccc(cc3n2)OC)OC)C(=O)N(C)Cc4ccccc4)O"                                                                                                     
X5W SMILES           "OpenEye OEToolkits" 2.0.7 "B(=O)(c1cc(cc(c1)NC(=O)c2cc(c3ccc(cc3n2)OC)OC)C(=O)N(C)Cc4ccccc4)O"                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           X5W 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "[3-[(4,7-dimethoxyquinolin-2-yl)carbonylamino]-5-[methyl-(phenylmethyl)carbamoyl]phenyl]-oxidanyl-oxidanylidene-boron" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
X5W "Create component" 2023-06-02 RCSB 
X5W "Initial release"  2024-02-07 RCSB 
# 
