data_AGJ
# 
_chem_comp.id                                    AGJ 
_chem_comp.name                                  "N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H20 N2 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-07-17 
_chem_comp.pdbx_modified_date                    2017-12-01 
_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                        328.362 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AGJ 
_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        5WGK 
_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.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 
AGJ O01 O1  O 0 1 N N N -5.580  1.098  28.397 1.743  0.231  1.128  O01 AGJ 1  
AGJ C02 C1  C 0 1 N N N -5.402  0.069  29.052 1.851  -0.508 0.173  C02 AGJ 2  
AGJ C03 C2  C 0 1 N N N -6.583  -0.456 29.945 2.886  -0.226 -0.886 C03 AGJ 3  
AGJ C04 C3  C 0 1 Y N N -7.845  0.435  30.154 3.648  1.022  -0.522 C04 AGJ 4  
AGJ C05 C4  C 0 1 Y N N -8.515  1.070  29.081 3.199  2.257  -0.952 C05 AGJ 5  
AGJ C06 C5  C 0 1 Y N N -9.657  1.875  29.278 3.899  3.401  -0.619 C06 AGJ 6  
AGJ C07 C6  C 0 1 Y N N -10.179 2.068  30.567 5.047  3.311  0.145  C07 AGJ 7  
AGJ C08 C7  C 0 1 Y N N -9.537  1.446  31.646 5.496  2.077  0.576  C08 AGJ 8  
AGJ C09 C8  C 0 1 Y N N -8.393  0.645  31.436 4.794  0.933  0.246  C09 AGJ 9  
AGJ N10 N1  N 0 1 N N N -4.121  -0.604 28.968 1.049  -1.586 0.060  N10 AGJ 10 
AGJ C11 C9  C 0 1 N N N -3.005  -0.121 28.118 1.179  -2.478 -1.094 C11 AGJ 11 
AGJ C12 C10 C 0 1 N N N -1.806  0.438  28.936 2.188  -3.583 -0.773 C12 AGJ 12 
AGJ O13 O2  O 0 1 N N N -2.313  1.403  29.839 1.680  -4.401 0.282  O13 AGJ 13 
AGJ C14 C11 C 0 1 N N N -3.858  -1.858 29.739 0.047  -1.864 1.092  C14 AGJ 14 
AGJ C15 C12 C 0 1 Y N N -4.206  -3.155 29.005 -1.247 -1.178 0.735  C15 AGJ 15 
AGJ C16 C13 C 0 1 Y N N -3.901  -4.442 29.508 -2.188 -1.840 -0.032 C16 AGJ 16 
AGJ C17 C14 C 0 1 Y N N -4.236  -5.620 28.799 -3.374 -1.218 -0.363 C17 AGJ 17 
AGJ C18 C15 C 0 1 Y N N -4.893  -5.572 27.546 -3.623 0.083  0.078  C18 AGJ 18 
AGJ C19 C16 C 0 1 N N N -5.268  -6.838 26.778 -4.892 0.756  -0.273 C19 AGJ 19 
AGJ O20 O3  O 0 1 N N N -5.185  -7.951 27.299 -5.721 0.177  -0.946 O20 AGJ 20 
AGJ N21 N2  N 0 1 N N N -5.740  -6.724 25.438 -5.129 2.012  0.155  N21 AGJ 21 
AGJ O22 O4  O 0 1 N N N -6.088  -7.854 24.748 -6.344 2.657  -0.181 O22 AGJ 22 
AGJ C23 C17 C 0 1 Y N N -5.193  -4.292 27.058 -2.668 0.746  0.851  C23 AGJ 23 
AGJ C24 C18 C 0 1 Y N N -4.860  -3.121 27.764 -1.489 0.110  1.180  C24 AGJ 24 
AGJ H1  H1  H 0 1 N N N -6.928  -1.399 29.496 3.576  -1.067 -0.953 H1  AGJ 25 
AGJ H2  H2  H 0 1 N N N -6.165  -0.656 30.942 2.392  -0.083 -1.847 H2  AGJ 26 
AGJ H3  H3  H 0 1 N N N -8.139  0.934  28.078 2.302  2.327  -1.549 H3  AGJ 27 
AGJ H4  H4  H 0 1 N N N -10.133 2.346  28.431 3.548  4.366  -0.955 H4  AGJ 28 
AGJ H5  H5  H 0 1 N N N -11.054 2.681  30.723 5.594  4.206  0.405  H5  AGJ 29 
AGJ H6  H6  H 0 1 N N N -9.920  1.580  32.647 6.394  2.007  1.172  H6  AGJ 30 
AGJ H7  H7  H 0 1 N N N -7.921  0.177  32.287 5.143  -0.032 0.586  H7  AGJ 31 
AGJ H8  H8  H 0 1 N N N -3.385  0.678  27.464 0.210  -2.926 -1.318 H8  AGJ 32 
AGJ H9  H9  H 0 1 N N N -2.647  -0.959 27.502 1.525  -1.909 -1.956 H9  AGJ 33 
AGJ H10 H10 H 0 1 N N N -1.320  -0.377 29.493 2.351  -4.194 -1.661 H10 AGJ 34 
AGJ H11 H11 H 0 1 N N N -1.076  0.906  28.259 3.131  -3.134 -0.463 H11 AGJ 35 
AGJ H12 H12 H 0 1 N N N -1.599  1.762  30.353 2.269  -5.123 0.539  H12 AGJ 36 
AGJ H13 H13 H 0 1 N N N -2.788  -1.885 29.991 -0.119 -2.939 1.158  H13 AGJ 37 
AGJ H14 H14 H 0 1 N N N -4.451  -1.820 30.664 0.402  -1.491 2.053  H14 AGJ 38 
AGJ H15 H15 H 0 1 N N N -3.398  -4.528 30.460 -1.995 -2.846 -0.373 H15 AGJ 39 
AGJ H16 H16 H 0 1 N N N -3.984  -6.580 29.225 -4.109 -1.736 -0.962 H16 AGJ 40 
AGJ H17 H17 H 0 1 N N N -5.816  -5.826 25.005 -4.467 2.475  0.692  H17 AGJ 41 
AGJ H18 H18 H 0 1 N N N -5.959  -8.616 25.301 -6.423 3.554  0.170  H18 AGJ 42 
AGJ H19 H19 H 0 1 N N N -5.697  -4.202 26.107 -2.855 1.753  1.195  H19 AGJ 43 
AGJ H20 H20 H 0 1 N N N -5.117  -2.163 27.336 -0.750 0.621  1.778  H20 AGJ 44 
# 
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 
AGJ O22 N21 SING N N 1  
AGJ N21 C19 SING N N 2  
AGJ C19 O20 DOUB N N 3  
AGJ C19 C18 SING N N 4  
AGJ C23 C18 DOUB Y N 5  
AGJ C23 C24 SING Y N 6  
AGJ C18 C17 SING Y N 7  
AGJ C24 C15 DOUB Y N 8  
AGJ C11 C12 SING N N 9  
AGJ C11 N10 SING N N 10 
AGJ O01 C02 DOUB N N 11 
AGJ C17 C16 DOUB Y N 12 
AGJ C12 O13 SING N N 13 
AGJ N10 C02 SING N N 14 
AGJ N10 C14 SING N N 15 
AGJ C15 C16 SING Y N 16 
AGJ C15 C14 SING N N 17 
AGJ C02 C03 SING N N 18 
AGJ C05 C06 DOUB Y N 19 
AGJ C05 C04 SING Y N 20 
AGJ C06 C07 SING Y N 21 
AGJ C03 C04 SING N N 22 
AGJ C04 C09 DOUB Y N 23 
AGJ C07 C08 DOUB Y N 24 
AGJ C09 C08 SING Y N 25 
AGJ C03 H1  SING N N 26 
AGJ C03 H2  SING N N 27 
AGJ C05 H3  SING N N 28 
AGJ C06 H4  SING N N 29 
AGJ C07 H5  SING N N 30 
AGJ C08 H6  SING N N 31 
AGJ C09 H7  SING N N 32 
AGJ C11 H8  SING N N 33 
AGJ C11 H9  SING N N 34 
AGJ C12 H10 SING N N 35 
AGJ C12 H11 SING N N 36 
AGJ O13 H12 SING N N 37 
AGJ C14 H13 SING N N 38 
AGJ C14 H14 SING N N 39 
AGJ C16 H15 SING N N 40 
AGJ C17 H16 SING N N 41 
AGJ N21 H17 SING N N 42 
AGJ O22 H18 SING N N 43 
AGJ C23 H19 SING N N 44 
AGJ C24 H20 SING N N 45 
# 
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 
AGJ SMILES           ACDLabs              12.01 "O=C(Cc1ccccc1)N(Cc2ccc(C(=O)NO)cc2)CCO"                                                                                  
AGJ InChI            InChI                1.03  "InChI=1S/C18H20N2O4/c21-11-10-20(17(22)12-14-4-2-1-3-5-14)13-15-6-8-16(9-7-15)18(23)19-24/h1-9,21,24H,10-13H2,(H,19,23)" 
AGJ InChIKey         InChI                1.03  GTFAUKGKYICUDS-UHFFFAOYSA-N                                                                                               
AGJ SMILES_CANONICAL CACTVS               3.385 "OCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Cc2ccccc2"                                                                                  
AGJ SMILES           CACTVS               3.385 "OCCN(Cc1ccc(cc1)C(=O)NO)C(=O)Cc2ccccc2"                                                                                  
AGJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(=O)N(CCO)Cc2ccc(cc2)C(=O)NO"                                                                                
AGJ SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)CC(=O)N(CCO)Cc2ccc(cc2)C(=O)NO"                                                                                
# 
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 
AGJ "SYSTEMATIC NAME" ACDLabs              12.01 "N-hydroxy-4-{[(2-hydroxyethyl)(phenylacetyl)amino]methyl}benzamide"        
AGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[[2-hydroxyethyl(2-phenylethanoyl)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 
AGJ "Create component" 2017-07-17 RCSB 
AGJ "Initial release"  2017-12-06 RCSB 
# 
