data_A1BGZ
# 
_chem_comp.id                                    A1BGZ 
_chem_comp.name                                  "(2M)-2-[2-(methoxymethyl)pyridin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H18 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        322.361 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BGZ 
_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        7HOQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1BGZ N1  N1  N 0 1 N N N N N N -8.764  4.652  -13.856 2.459  0.971  -0.249 N1  A1BGZ 1  
A1BGZ N3  N2  N 0 1 Y N N N N N -8.694  4.951  -10.269 5.191  -1.302 -0.396 N3  A1BGZ 2  
A1BGZ C4  C1  C 0 1 Y N N N N N -5.961  7.314  -17.549 -2.672 -0.261 0.041  C4  A1BGZ 3  
A1BGZ C5  C2  C 0 1 Y N N N N N -6.321  6.087  -16.994 -1.618 0.346  0.730  C5  A1BGZ 4  
A1BGZ C6  C3  C 0 1 Y N N N N N -7.659  5.479  -17.261 -1.138 1.697  0.352  C6  A1BGZ 5  
A1BGZ C7  C4  C 0 1 Y N N N N N -7.965  5.129  -18.577 -2.014 2.778  0.361  C7  A1BGZ 6  
A1BGZ C8  C5  C 0 1 Y N N N N N -9.170  4.540  -18.909 -1.564 4.035  0.007  C8  A1BGZ 7  
A1BGZ C10 C6  C 0 1 Y N N N N N -9.831  4.619  -16.617 0.641  3.169  -0.372 C10 A1BGZ 8  
A1BGZ C13 C7  C 0 1 Y N N N N N -8.705  4.947  -12.478 3.357  -0.113 -0.257 C13 A1BGZ 9  
A1BGZ C15 C8  C 0 1 N N N N N N -8.728  4.683  -8.835  6.595  -1.688 -0.561 C15 A1BGZ 10 
A1BGZ C17 C9  C 0 1 Y N N N N N -5.382  5.428  -16.220 -1.028 -0.355 1.786  C17 A1BGZ 11 
A1BGZ C1  C10 C 0 1 N N N N N N -5.175  10.630 -16.166 -5.772 -1.861 -2.107 C1  A1BGZ 12 
A1BGZ O1  O1  O 0 1 N N N N N N -5.222  10.203 -17.525 -4.690 -1.321 -1.345 O1  A1BGZ 13 
A1BGZ C2  C11 C 0 1 N N N N N N -4.272  9.190  -17.828 -4.225 -2.183 -0.305 C2  A1BGZ 14 
A1BGZ C3  C12 C 0 1 Y N N N N N -4.703  7.847  -17.292 -3.090 -1.517 0.430  C3  A1BGZ 15 
A1BGZ C9  C13 C 0 1 Y N N N N N -10.105 4.290  -17.931 -0.243 4.229  -0.358 C9  A1BGZ 16 
A1BGZ C11 C14 C 0 1 Y N N N N N -8.613  5.206  -16.258 0.205  1.894  -0.013 C11 A1BGZ 17 
A1BGZ C12 C15 C 0 1 N N N N N N -8.405  5.566  -14.812 1.148  0.757  -0.022 C12 A1BGZ 18 
A1BGZ O2  O2  O 0 1 N N N N N N -7.938  6.654  -14.510 0.740  -0.371 0.176  O2  A1BGZ 19 
A1BGZ C14 C16 C 0 1 Y N N N N N -8.468  6.235  -11.958 3.027  -1.460 -0.051 C14 A1BGZ 20 
A1BGZ N2  N3  N 0 1 Y N N N N N -8.457  6.247  -10.635 4.123  -2.169 -0.132 N2  A1BGZ 21 
A1BGZ C16 C17 C 0 1 Y N N N N N -8.846  4.131  -11.342 4.696  -0.040 -0.465 C16 A1BGZ 22 
A1BGZ C18 C18 C 0 1 Y N N N N N -4.146  6.010  -16.005 -1.506 -1.610 2.105  C18 A1BGZ 23 
A1BGZ N4  N4  N 0 1 Y N N N N N -3.806  7.201  -16.529 -2.510 -2.143 1.436  N4  A1BGZ 24 
A1BGZ H11 H1  H 0 1 N N N N N N -9.078  3.747  -14.145 2.784  1.871  -0.402 H11 A1BGZ 25 
A1BGZ H6  H2  H 0 1 N N N N N N -6.658  7.849  -18.177 -3.155 0.247  -0.781 H6  A1BGZ 26 
A1BGZ H7  H3  H 0 1 N N N N N N -7.242  5.323  -19.355 -3.046 2.635  0.644  H7  A1BGZ 27 
A1BGZ H8  H4  H 0 1 N N N N N N -9.378  4.276  -19.935 -2.247 4.872  0.015  H8  A1BGZ 28 
A1BGZ H10 H5  H 0 1 N N N N N N -10.570 4.420  -15.855 1.671  3.329  -0.654 H10 A1BGZ 29 
A1BGZ H14 H6  H 0 1 N N N N N N -8.548  5.617  -8.283  7.094  -1.669 0.408  H14 A1BGZ 30 
A1BGZ H13 H7  H 0 1 N N N N N N -9.714  4.279  -8.561  6.648  -2.694 -0.978 H13 A1BGZ 31 
A1BGZ H15 H8  H 0 1 N N N N N N -7.948  3.951  -8.580  7.087  -0.989 -1.237 H15 A1BGZ 32 
A1BGZ H17 H9  H 0 1 N N N N N N -5.613  4.466  -15.787 -0.211 0.078  2.343  H17 A1BGZ 33 
A1BGZ H3  H10 H 0 1 N N N N N N -5.932  11.411 -16.000 -6.067 -1.147 -2.876 H3  A1BGZ 34 
A1BGZ H2  H11 H 0 1 N N N N N N -5.380  9.774  -15.506 -5.456 -2.792 -2.578 H2  A1BGZ 35 
A1BGZ H1  H12 H 0 1 N N N N N N -4.176  11.034 -15.943 -6.619 -2.056 -1.449 H1  A1BGZ 36 
A1BGZ H4  H13 H 0 1 N N N N N N -4.161  9.120  -18.920 -5.040 -2.384 0.391  H4  A1BGZ 37 
A1BGZ H5  H14 H 0 1 N N N N N N -3.306  9.461  -17.378 -3.877 -3.121 -0.738 H5  A1BGZ 38 
A1BGZ H9  H15 H 0 1 N N N N N N -11.051 3.838  -18.190 0.099  5.216  -0.633 H9  A1BGZ 39 
A1BGZ H12 H16 H 0 1 N N N N N N -8.313  7.112  -12.569 2.037  -1.847 0.143  H12 A1BGZ 40 
A1BGZ H16 H17 H 0 1 N N N N N N -9.036  3.068  -11.325 5.265  0.859  -0.652 H16 A1BGZ 41 
A1BGZ H18 H18 H 0 1 N N N N N N -3.426  5.488  -15.393 -1.057 -2.160 2.919  H18 A1BGZ 42 
# 
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 
A1BGZ C1  O1  SING N N 1  
A1BGZ O1  C2  SING N N 2  
A1BGZ C2  C3  SING N N 3  
A1BGZ C3  C4  DOUB Y N 4  
A1BGZ C4  C5  SING Y N 5  
A1BGZ C5  C6  SING N N 6  
A1BGZ C6  C7  DOUB Y N 7  
A1BGZ C7  C8  SING Y N 8  
A1BGZ C8  C9  DOUB Y N 9  
A1BGZ C9  C10 SING Y N 10 
A1BGZ C10 C11 DOUB Y N 11 
A1BGZ C11 C12 SING N N 12 
A1BGZ C12 O2  DOUB N N 13 
A1BGZ C12 N1  SING N N 14 
A1BGZ N1  C13 SING N N 15 
A1BGZ C13 C14 SING Y N 16 
A1BGZ C14 N2  DOUB Y N 17 
A1BGZ N2  N3  SING Y N 18 
A1BGZ N3  C15 SING N N 19 
A1BGZ N3  C16 SING Y N 20 
A1BGZ C5  C17 DOUB Y N 21 
A1BGZ C17 C18 SING Y N 22 
A1BGZ C18 N4  DOUB Y N 23 
A1BGZ C3  N4  SING Y N 24 
A1BGZ C6  C11 SING Y N 25 
A1BGZ C13 C16 DOUB Y N 26 
A1BGZ N1  H11 SING N N 27 
A1BGZ C4  H6  SING N N 28 
A1BGZ C7  H7  SING N N 29 
A1BGZ C8  H8  SING N N 30 
A1BGZ C10 H10 SING N N 31 
A1BGZ C15 H14 SING N N 32 
A1BGZ C15 H13 SING N N 33 
A1BGZ C15 H15 SING N N 34 
A1BGZ C17 H17 SING N N 35 
A1BGZ C1  H3  SING N N 36 
A1BGZ C1  H2  SING N N 37 
A1BGZ C1  H1  SING N N 38 
A1BGZ C2  H4  SING N N 39 
A1BGZ C2  H5  SING N N 40 
A1BGZ C9  H9  SING N N 41 
A1BGZ C14 H12 SING N N 42 
A1BGZ C16 H16 SING N N 43 
A1BGZ C18 H18 SING N N 44 
# 
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 
A1BGZ SMILES           ACDLabs              14.52   "O=C(Nc1cn(C)nc1)c1ccccc1c1ccnc(COC)c1"                                                                                    
A1BGZ InChI            InChI                1.06    "InChI=1S/C18H18N4O2/c1-22-11-15(10-20-22)21-18(23)17-6-4-3-5-16(17)13-7-8-19-14(9-13)12-24-2/h3-11H,12H2,1-2H3,(H,21,23)" 
A1BGZ InChIKey         InChI                1.06    QLEJHKGASBJBRV-UHFFFAOYSA-N                                                                                                
A1BGZ SMILES_CANONICAL CACTVS               3.385   "COCc1cc(ccn1)c2ccccc2C(=O)Nc3cnn(C)c3"                                                                                    
A1BGZ SMILES           CACTVS               3.385   "COCc1cc(ccn1)c2ccccc2C(=O)Nc3cnn(C)c3"                                                                                    
A1BGZ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NC(=O)c2ccccc2c3ccnc(c3)COC"                                                                                    
A1BGZ SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cn1cc(cn1)NC(=O)c2ccccc2c3ccnc(c3)COC"                                                                                    
# 
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 
A1BGZ "SYSTEMATIC NAME" ACDLabs              14.52   "(2M)-2-[2-(methoxymethyl)pyridin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide" 
A1BGZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "2-[2-(methoxymethyl)pyridin-4-yl]-~{N}-(1-methylpyrazol-4-yl)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 
A1BGZ "Create component" 2024-11-11 RCSB 
A1BGZ "Initial release"  2025-02-26 RCSB 
# 
