data_9BI
# 
_chem_comp.id                                    9BI 
_chem_comp.name                                  "4-[(3-anilino-3-oxopropyl)(methyl)amino]-N-hydroxybutanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H21 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2021-10-06 
_chem_comp.pdbx_modified_date                    2022-09-30 
_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                        279.335 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9BI 
_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        7SGJ 
_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 
9BI C10 C1  C 0 1 N N N -27.144 -40.214 36.369 -0.066 -0.005 -0.364 C10 9BI 1  
9BI C15 C2  C 0 1 Y N N -31.641 -38.514 37.905 -4.863 0.269  0.301  C15 9BI 2  
9BI C17 C3  C 0 1 Y N N -33.930 -38.522 38.664 -7.231 0.430  -0.037 C17 9BI 3  
9BI C20 C4  C 0 1 Y N N -31.225 -38.218 39.204 -4.967 -1.115 0.358  C20 9BI 4  
9BI C01 C5  C 0 1 N N N -26.508 -41.234 34.324 1.405  1.867  -0.809 C01 9BI 5  
9BI C03 C6  C 0 1 N N N -24.829 -40.519 35.886 2.329  -0.346 -0.477 C03 9BI 6  
9BI C04 C7  C 0 1 N N N -23.686 -40.346 34.877 3.668  0.192  0.031  C04 9BI 7  
9BI C05 C8  C 0 1 N N N -22.313 -40.520 35.540 4.787  -0.779 -0.355 C05 9BI 8  
9BI C06 C9  C 0 1 N N N -21.109 -40.418 34.598 6.106  -0.248 0.145  C06 9BI 9  
9BI C11 C10 C 0 1 N N N -28.529 -39.810 35.835 -1.149 0.879  0.257  C11 9BI 10 
9BI C12 C11 C 0 1 N N N -29.577 -39.643 36.952 -2.504 0.275  -0.007 C12 9BI 11 
9BI C16 C12 C 0 1 Y N N -33.000 -38.666 37.641 -6.000 1.041  0.103  C16 9BI 12 
9BI C18 C13 C 0 1 Y N N -33.511 -38.227 39.956 -7.331 -0.948 0.020  C18 9BI 13 
9BI C19 C14 C 0 1 Y N N -32.157 -38.076 40.225 -6.201 -1.719 0.217  C19 9BI 14 
9BI N02 N1  N 0 1 N N N -26.141 -40.230 35.312 1.255  0.585  -0.107 N02 9BI 15 
9BI N08 N2  N 0 1 N N N -19.991 -39.598 35.001 7.240  -0.942 -0.080 N08 9BI 16 
9BI N14 N3  N 0 1 N N N -30.655 -38.662 36.831 -3.615 0.885  0.450  N14 9BI 17 
9BI O07 O1  O 0 1 N N N -21.065 -40.982 33.555 6.147  0.802  0.749  O07 9BI 18 
9BI O09 O2  O 0 1 N N N -18.834 -39.436 34.239 8.479  -0.444 0.389  O09 9BI 19 
9BI O13 O3  O 0 1 N N N -29.518 -40.327 37.926 -2.594 -0.762 -0.631 O13 9BI 20 
9BI H1  H1  H 0 1 N N N -27.212 -41.219 36.811 -0.111 -1.000 0.078  H1  9BI 21 
9BI H2  H2  H 0 1 N N N -26.836 -39.494 37.141 -0.228 -0.077 -1.440 H2  9BI 22 
9BI H3  H3  H 0 1 N N N -34.983 -38.640 38.454 -8.116 1.029  -0.191 H3  9BI 23 
9BI H4  H4  H 0 1 N N N -30.173 -38.099 39.417 -4.084 -1.717 0.512  H4  9BI 24 
9BI H5  H5  H 0 1 N N N -27.498 -40.995 33.907 1.366  1.699  -1.885 H5  9BI 25 
9BI H6  H6  H 0 1 N N N -25.762 -41.242 33.516 0.597  2.538  -0.517 H6  9BI 26 
9BI H7  H7  H 0 1 N N N -26.541 -42.224 34.802 2.363  2.315  -0.545 H7  9BI 27 
9BI H8  H8  H 0 1 N N N -24.825 -41.558 36.247 2.365  -0.447 -1.561 H8  9BI 28 
9BI H9  H9  H 0 1 N N N -24.657 -39.837 36.731 2.135  -1.321 -0.028 H9  9BI 29 
9BI H10 H10 H 0 1 N N N -23.746 -39.338 34.440 3.862  1.166  -0.418 H10 9BI 30 
9BI H11 H11 H 0 1 N N N -23.796 -41.098 34.082 3.632  0.292  1.115  H11 9BI 31 
9BI H12 H12 H 0 1 N N N -22.289 -41.512 36.015 4.593  -1.753 0.094  H12 9BI 32 
9BI H13 H13 H 0 1 N N N -22.208 -39.742 36.311 4.823  -0.879 -1.440 H13 9BI 33 
9BI H14 H14 H 0 1 N N N -28.433 -38.855 35.298 -0.987 0.952  1.332  H14 9BI 34 
9BI H15 H15 H 0 1 N N N -28.878 -40.588 35.140 -1.103 1.875  -0.185 H15 9BI 35 
9BI H16 H16 H 0 1 N N N -33.332 -38.896 36.639 -5.923 2.117  0.059  H16 9BI 36 
9BI H17 H17 H 0 1 N N N -34.236 -38.116 40.748 -8.295 -1.423 -0.090 H17 9BI 37 
9BI H18 H18 H 0 1 N N N -31.828 -37.848 41.228 -6.282 -2.795 0.261  H18 9BI 38 
9BI H20 H20 H 0 1 N N N -20.050 -39.119 35.877 7.206  -1.782 -0.564 H20 9BI 39 
9BI H21 H21 H 0 1 N N N -30.719 -38.091 36.013 -3.550 1.751  0.881  H21 9BI 40 
9BI H22 H22 H 0 1 N N N -18.911 -39.936 33.435 9.235  -1.009 0.180  H22 9BI 41 
# 
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 
9BI O07 C06 DOUB N N 1  
9BI O09 N08 SING N N 2  
9BI C01 N02 SING N N 3  
9BI C06 N08 SING N N 4  
9BI C06 C05 SING N N 5  
9BI C04 C05 SING N N 6  
9BI C04 C03 SING N N 7  
9BI N02 C03 SING N N 8  
9BI N02 C10 SING N N 9  
9BI C11 C10 SING N N 10 
9BI C11 C12 SING N N 11 
9BI N14 C12 SING N N 12 
9BI N14 C15 SING N N 13 
9BI C12 O13 DOUB N N 14 
9BI C16 C15 DOUB Y N 15 
9BI C16 C17 SING Y N 16 
9BI C15 C20 SING Y N 17 
9BI C17 C18 DOUB Y N 18 
9BI C20 C19 DOUB Y N 19 
9BI C18 C19 SING Y N 20 
9BI C10 H1  SING N N 21 
9BI C10 H2  SING N N 22 
9BI C17 H3  SING N N 23 
9BI C20 H4  SING N N 24 
9BI C01 H5  SING N N 25 
9BI C01 H6  SING N N 26 
9BI C01 H7  SING N N 27 
9BI C03 H8  SING N N 28 
9BI C03 H9  SING N N 29 
9BI C04 H10 SING N N 30 
9BI C04 H11 SING N N 31 
9BI C05 H12 SING N N 32 
9BI C05 H13 SING N N 33 
9BI C11 H14 SING N N 34 
9BI C11 H15 SING N N 35 
9BI C16 H16 SING N N 36 
9BI C18 H17 SING N N 37 
9BI C19 H18 SING N N 38 
9BI N08 H20 SING N N 39 
9BI N14 H21 SING N N 40 
9BI O09 H22 SING N N 41 
# 
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 
9BI SMILES           ACDLabs              12.01 "O=C(Nc1ccccc1)CCN(C)CCCC(=O)NO"                                                                                          
9BI InChI            InChI                1.03  "InChI=1S/C14H21N3O3/c1-17(10-5-8-14(19)16-20)11-9-13(18)15-12-6-3-2-4-7-12/h2-4,6-7,20H,5,8-11H2,1H3,(H,15,18)(H,16,19)" 
9BI InChIKey         InChI                1.03  XWKAYUOSXSESEL-UHFFFAOYSA-N                                                                                               
9BI SMILES_CANONICAL CACTVS               3.385 "CN(CCCC(=O)NO)CCC(=O)Nc1ccccc1"                                                                                          
9BI SMILES           CACTVS               3.385 "CN(CCCC(=O)NO)CCC(=O)Nc1ccccc1"                                                                                          
9BI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCCC(=O)NO)CCC(=O)Nc1ccccc1"                                                                                          
9BI SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CCCC(=O)NO)CCC(=O)Nc1ccccc1"                                                                                          
# 
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 
9BI "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(3-anilino-3-oxopropyl)(methyl)amino]-N-hydroxybutanamide"                     
9BI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[methyl-(3-oxidanylidene-3-phenylazanyl-propyl)amino]-~{N}-oxidanyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9BI "Create component" 2021-10-06 RCSB 
9BI "Initial release"  2022-10-05 RCSB 
# 
