data_A1BHW
# 
_chem_comp.id                                    A1BHW 
_chem_comp.name                                  "4-({(cyclopentanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)-N-hydroxybenzamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H23 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-21 
_chem_comp.pdbx_modified_date                    2024-11-29 
_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                        389.469 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BHW 
_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        9EFX 
_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 
A1BHW C10 C1  C 0 1 Y N N N N N -68.176 4.916  -51.921 -4.284 0.893  0.920  C10 A1BHW 1  
A1BHW C11 C2  C 0 1 N N N N N N -68.086 4.522  -47.750 -0.608 0.943  -1.344 C11 A1BHW 2  
A1BHW C12 C3  C 0 1 Y N N N N N -67.650 5.891  -48.344 0.859  0.915  -1.001 C12 A1BHW 3  
A1BHW C13 C4  C 0 1 Y N N N N N -68.403 7.016  -48.031 1.696  0.007  -1.626 C13 A1BHW 4  
A1BHW C14 C5  C 0 1 Y N N N N N -68.029 8.256  -48.549 3.040  -0.024 -1.316 C14 A1BHW 5  
A1BHW C04 C6  C 0 1 N N N N N N -68.794 3.438  -49.952 -1.784 0.692  0.890  C04 A1BHW 6  
A1BHW C05 C7  C 0 1 Y N N N N N -68.070 3.689  -51.293 -3.054 1.477  0.682  C05 A1BHW 7  
A1BHW C06 C8  C 0 1 Y N N N N N -67.310 2.677  -51.872 -3.003 2.793  0.249  C06 A1BHW 8  
A1BHW C07 C9  C 0 1 Y N N N N N -66.684 2.937  -53.086 -4.197 3.475  0.071  C07 A1BHW 9  
A1BHW C08 C10 C 0 1 Y N N N N N -66.814 4.188  -53.677 -5.389 2.826  0.329  C08 A1BHW 10 
A1BHW C15 C11 C 0 1 Y N N N N N -66.908 8.355  -49.376 3.555  0.862  -0.369 C15 A1BHW 11 
A1BHW C16 C12 C 0 1 N N N N N N -66.532 9.749  -49.961 4.994  0.835  -0.031 C16 A1BHW 12 
A1BHW C20 C13 C 0 1 Y N N N N N -66.155 7.226  -49.691 2.706  1.776  0.258  C20 A1BHW 13 
A1BHW C21 C14 C 0 1 Y N N N N N -66.528 5.976  -49.173 1.365  1.800  -0.065 C21 A1BHW 14 
A1BHW C22 C15 C 0 1 N N N N N N -69.022 1.506  -46.947 -0.308 -2.398 -0.055 C22 A1BHW 15 
A1BHW C23 C16 C 0 1 N N N N N N -70.386 1.158  -47.825 -0.229 -2.203 1.480  C23 A1BHW 16 
A1BHW C24 C17 C 0 1 N N N N N N -71.105 0.228  -47.111 0.538  -3.464 1.946  C24 A1BHW 17 
A1BHW C25 C18 C 0 1 N N N N N N -70.034 -0.538 -46.203 -0.001 -4.591 1.040  C25 A1BHW 18 
A1BHW C26 C19 C 0 1 N N N N N N -68.715 0.374  -46.232 -0.539 -3.913 -0.232 C26 A1BHW 19 
A1BHW N03 N1  N 0 1 N N N N N N -67.934 3.452  -48.770 -1.350 0.119  -0.387 N03 A1BHW 20 
A1BHW N09 N2  N 0 1 Y N N N N N -67.567 5.091  -53.081 -5.399 1.571  0.735  N09 A1BHW 21 
A1BHW N17 N3  N 0 1 N N N N N N -67.458 10.878 -49.859 5.489  1.692  0.884  N17 A1BHW 22 
A1BHW O01 O1  O 0 1 N N N N N N -67.357 0.982  -49.054 -1.673 -1.508 -2.167 O01 A1BHW 23 
A1BHW O18 O2  O 0 1 N N N N N N -67.184 12.161 -50.398 6.867  1.665  1.207  O18 A1BHW 24 
A1BHW O19 O3  O 0 1 N N N N N N -65.518 9.885  -50.523 5.732  0.038  -0.579 O19 A1BHW 25 
A1BHW O27 O4  O 0 1 N N N N N N -66.435 2.047  -47.217 -2.891 -1.729 -0.025 O27 A1BHW 26 
A1BHW S02 S1  S 0 1 N N N N N N -67.615 1.955  -48.037 -1.697 -1.459 -0.747 S02 A1BHW 27 
A1BHW H1  H1  H 0 1 N N N N N N -68.746 5.716  -51.472 -4.332 -0.132 1.257  H1  A1BHW 28 
A1BHW H2  H2  H 0 1 N N N N N N -69.139 4.580  -47.437 -0.972 1.969  -1.299 H2  A1BHW 29 
A1BHW H3  H3  H 0 1 N N N N N N -67.457 4.286  -46.879 -0.753 0.550  -2.351 H3  A1BHW 30 
A1BHW H4  H4  H 0 1 N N N N N N -69.270 6.931  -47.393 1.296  -0.678 -2.359 H4  A1BHW 31 
A1BHW H5  H5  H 0 1 N N N N N N -68.605 9.138  -48.311 3.692  -0.734 -1.804 H5  A1BHW 32 
A1BHW H6  H6  H 0 1 N N N N N N -69.558 4.219  -49.826 -1.008 1.353  1.275  H6  A1BHW 33 
A1BHW H7  H7  H 0 1 N N N N N N -69.281 2.453  -50.007 -1.966 -0.110 1.605  H7  A1BHW 34 
A1BHW H8  H8  H 0 1 N N N N N N -67.209 1.715  -51.391 -2.056 3.275  0.055  H8  A1BHW 35 
A1BHW H9  H9  H 0 1 N N N N N N -66.098 2.169  -53.568 -4.195 4.502  -0.264 H9  A1BHW 36 
A1BHW H10 H10 H 0 1 N N N N N N -66.309 4.415  -54.604 -6.323 3.351  0.193  H10 A1BHW 37 
A1BHW H11 H11 H 0 1 N N N N N N -65.289 7.312  -50.330 3.098  2.464  0.992  H11 A1BHW 38 
A1BHW H12 H12 H 0 1 N N N N N N -65.956 5.092  -49.412 0.707  2.506  0.419  H12 A1BHW 39 
A1BHW H13 H13 H 0 1 N N N N N N -69.224 2.377  -46.307 0.627  -2.097 -0.526 H13 A1BHW 40 
A1BHW H14 H14 H 0 1 N N N N N N -70.107 0.746  -48.806 0.328  -1.299 1.726  H14 A1BHW 41 
A1BHW H15 H15 H 0 1 N N N N N N -70.985 2.069  -47.967 -1.227 -2.173 1.917  H15 A1BHW 42 
A1BHW H16 H16 H 0 1 N N N N N N -71.857 0.725  -46.481 1.610  -3.336 1.798  H16 A1BHW 43 
A1BHW H17 H17 H 0 1 N N N N N N -71.605 -0.476 -47.792 0.320  -3.679 2.992  H17 A1BHW 44 
A1BHW H18 H18 H 0 1 N N N N N N -70.407 -0.641 -45.173 0.803  -5.281 0.784  H18 A1BHW 45 
A1BHW H19 H19 H 0 1 N N N N N N -69.821 -1.534 -46.618 -0.804 -5.126 1.548  H19 A1BHW 46 
A1BHW H20 H20 H 0 1 N N N N N N -67.892 -0.169 -46.720 -1.604 -4.118 -0.342 H20 A1BHW 47 
A1BHW H21 H21 H 0 1 N N N N N N -68.420 0.644  -45.207 0.004  -4.274 -1.105 H21 A1BHW 48 
A1BHW H22 H22 H 0 1 N N N N N N -68.328 10.738 -49.385 4.900  2.327  1.321  H22 A1BHW 49 
A1BHW H23 H23 H 0 1 N N N N N N -66.334 12.152 -50.822 7.128  2.316  1.872  H23 A1BHW 50 
# 
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 
A1BHW C08 C07 DOUB Y N 1  
A1BHW C08 N09 SING Y N 2  
A1BHW C07 C06 SING Y N 3  
A1BHW N09 C10 DOUB Y N 4  
A1BHW C10 C05 SING Y N 5  
A1BHW C06 C05 DOUB Y N 6  
A1BHW C05 C04 SING N N 7  
A1BHW O19 C16 DOUB N N 8  
A1BHW O18 N17 SING N N 9  
A1BHW C16 N17 SING N N 10 
A1BHW C16 C15 SING N N 11 
A1BHW C04 N03 SING N N 12 
A1BHW C20 C15 DOUB Y N 13 
A1BHW C20 C21 SING Y N 14 
A1BHW C15 C14 SING Y N 15 
A1BHW C21 C12 DOUB Y N 16 
A1BHW O01 S02 DOUB N N 17 
A1BHW N03 S02 SING N N 18 
A1BHW N03 C11 SING N N 19 
A1BHW C14 C13 DOUB Y N 20 
A1BHW C12 C13 SING Y N 21 
A1BHW C12 C11 SING N N 22 
A1BHW S02 O27 DOUB N N 23 
A1BHW S02 C22 SING N N 24 
A1BHW C23 C24 SING N N 25 
A1BHW C23 C22 SING N N 26 
A1BHW C24 C25 SING N N 27 
A1BHW C22 C26 SING N N 28 
A1BHW C26 C25 SING N N 29 
A1BHW C10 H1  SING N N 30 
A1BHW C11 H2  SING N N 31 
A1BHW C11 H3  SING N N 32 
A1BHW C13 H4  SING N N 33 
A1BHW C14 H5  SING N N 34 
A1BHW C04 H6  SING N N 35 
A1BHW C04 H7  SING N N 36 
A1BHW C06 H8  SING N N 37 
A1BHW C07 H9  SING N N 38 
A1BHW C08 H10 SING N N 39 
A1BHW C20 H11 SING N N 40 
A1BHW C21 H12 SING N N 41 
A1BHW C22 H13 SING N N 42 
A1BHW C23 H14 SING N N 43 
A1BHW C23 H15 SING N N 44 
A1BHW C24 H16 SING N N 45 
A1BHW C24 H17 SING N N 46 
A1BHW C25 H18 SING N N 47 
A1BHW C25 H19 SING N N 48 
A1BHW C26 H20 SING N N 49 
A1BHW C26 H21 SING N N 50 
A1BHW N17 H22 SING N N 51 
A1BHW O18 H23 SING N N 52 
# 
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 
A1BHW SMILES           ACDLabs              14.52   "ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O)(=O)C1CCCC1"                                                                                                    
A1BHW InChI            InChI                1.06    "InChI=1S/C19H23N3O4S/c23-19(21-24)17-9-7-15(8-10-17)13-22(14-16-4-3-11-20-12-16)27(25,26)18-5-1-2-6-18/h3-4,7-12,18,24H,1-2,5-6,13-14H2,(H,21,23)" 
A1BHW InChIKey         InChI                1.06    MTXDCVUXDVFVEJ-UHFFFAOYSA-N                                                                                                                         
A1BHW SMILES_CANONICAL CACTVS               3.385   "ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)C3CCCC3)cc1"                                                                                                  
A1BHW SMILES           CACTVS               3.385   "ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)C3CCCC3)cc1"                                                                                                  
A1BHW SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc(cnc1)CN(Cc2ccc(cc2)C(=O)NO)S(=O)(=O)C3CCCC3"                                                                                                  
A1BHW SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cnc1)CN(Cc2ccc(cc2)C(=O)NO)S(=O)(=O)C3CCCC3"                                                                                                  
# 
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 
A1BHW "SYSTEMATIC NAME" ACDLabs              14.52   "4-({(cyclopentanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)-N-hydroxybenzamide" 
A1BHW "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "4-[[cyclopentylsulfonyl(pyridin-3-ylmethyl)amino]methyl]-~{N}-oxidanyl-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 
A1BHW "Create component" 2024-11-21 RCSB 
A1BHW "Initial release"  2024-12-04 RCSB 
# 
