data_8LO
# 
_chem_comp.id                                    8LO 
_chem_comp.name                                  "(2R)-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-N-oxidanyl-pentanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H27 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-08-02 
_chem_comp.pdbx_modified_date                    2018-07-27 
_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                        321.415 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     8LO 
_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        5Y1V 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
8LO C1  C1  C 0 1 N N N 15.950 7.281  7.290  -3.244 -2.874 1.844  C1  8LO 1  
8LO CG2 C2  C 0 1 N N N 16.743 6.990  8.556  -3.111 -2.543 0.356  CG2 8LO 2  
8LO CB  C3  C 0 1 Y N N 15.942 6.754  9.798  -3.515 -1.110 0.122  CB  8LO 3  
8LO CG1 C4  C 0 1 Y N N 15.290 5.516  9.863  -4.806 -0.811 -0.266 CG1 8LO 4  
8LO CD1 C5  C 0 1 Y N N 14.537 5.134  10.964 -5.178 0.504  -0.480 CD1 8LO 5  
8LO C6  C6  C 0 1 Y N N 14.463 6.072  11.981 -4.259 1.522  -0.308 C6  8LO 6  
8LO C   C7  C 0 1 Y N N 15.116 7.321  12.009 -2.966 1.230  0.079  C   8LO 7  
8LO C8  C8  C 0 1 N N N 14.921 8.223  13.232 -1.965 2.340  0.267  C8  8LO 8  
8LO C9  C9  C 0 1 N N N 15.342 7.581  14.563 -1.959 3.237  -0.973 C9  8LO 9  
8LO CA  C10 C 0 1 Y N N 15.856 7.661  10.864 -2.591 -0.089 0.301  CA  8LO 10 
8LO N   N1  N 0 1 N N N 16.610 8.970  10.687 -1.283 -0.389 0.698  N   8LO 11 
8LO C11 C11 C 0 1 N N N 16.169 10.308 10.619 -0.239 0.185  0.068  C11 8LO 12 
8LO O1  O1  O 0 1 N N N 17.021 11.181 10.448 -0.432 0.939  -0.866 O1  8LO 13 
8LO N2  N2  N 0 1 N N N 14.803 10.453 10.761 1.020  -0.079 0.472  N2  8LO 14 
8LO C12 C12 C 0 1 N N R 14.183 11.693 10.743 2.148  0.627  -0.140 C12 8LO 15 
8LO C13 C13 C 0 1 N N N 13.377 11.821 11.941 2.502  -0.036 -1.473 C13 8LO 16 
8LO C14 C14 C 0 1 N N N 13.129 13.241 12.319 2.733  -1.532 -1.254 C14 8LO 17 
8LO C15 C15 C 0 1 N N N 14.298 13.876 13.039 2.868  -2.231 -2.608 C15 8LO 18 
8LO C16 C16 C 0 1 N N N 12.049 13.266 13.362 4.014  -1.737 -0.443 C16 8LO 19 
8LO C17 C17 C 0 1 N N N 13.360 12.040 9.559  3.339  0.566  0.782  C17 8LO 20 
8LO O2  O2  O 0 1 N N N 12.693 11.074 8.960  3.251  -0.005 1.848  O2  8LO 21 
8LO N3  N3  N 0 1 N N N 13.742 13.027 8.826  4.500  1.147  0.422  N3  8LO 22 
8LO O3  O3  O 0 1 N N N 12.923 13.305 7.761  5.619  1.090  1.289  O3  8LO 23 
8LO H1  H1  H 0 1 N N N 16.643 7.436  6.450  -4.279 -2.732 2.156  H1  8LO 24 
8LO H2  H2  H 0 1 N N N 15.289 6.430  7.068  -2.952 -3.910 2.013  H2  8LO 25 
8LO H3  H3  H 0 1 N N N 15.344 8.187  7.437  -2.597 -2.214 2.422  H3  8LO 26 
8LO H4  H4  H 0 1 N N N 17.350 6.091  8.372  -2.076 -2.684 0.044  H4  8LO 27 
8LO H5  H5  H 0 1 N N N 17.405 7.848  8.742  -3.758 -3.202 -0.222 H5  8LO 28 
8LO H6  H6  H 0 1 N N N 15.376 4.836  9.028  -5.526 -1.604 -0.401 H6  8LO 29 
8LO H7  H7  H 0 1 N N N 14.044 4.175  11.024 -6.188 0.735  -0.783 H7  8LO 30 
8LO H8  H8  H 0 1 N N N 13.847 5.823  12.832 -4.552 2.548  -0.477 H8  8LO 31 
8LO H9  H9  H 0 1 N N N 15.517 9.136  13.086 -2.237 2.931  1.142  H9  8LO 32 
8LO H10 H10 H 0 1 N N N 13.855 8.488  13.299 -0.972 1.914  0.411  H10 8LO 33 
8LO H11 H11 H 0 1 N N N 15.170 8.292  15.384 -2.913 3.759  -1.047 H11 8LO 34 
8LO H12 H12 H 0 1 N N N 14.748 6.671  14.735 -1.152 3.965  -0.891 H12 8LO 35 
8LO H13 H13 H 0 1 N N N 16.410 7.319  14.522 -1.809 2.626  -1.863 H13 8LO 36 
8LO H14 H14 H 0 1 N N N 17.601 8.862  10.603 -1.128 -1.009 1.428  H14 8LO 37 
8LO H15 H15 H 0 1 N N N 14.241 9.635  10.881 1.178  -0.736 1.167  H15 8LO 38 
8LO H16 H16 H 0 1 N N N 14.971 12.458 10.808 1.875  1.668  -0.313 H16 8LO 39 
8LO H17 H17 H 0 1 N N N 12.409 11.329 11.768 1.683  0.106  -2.178 H17 8LO 40 
8LO H18 H18 H 0 1 N N N 13.899 11.322 12.771 3.409  0.417  -1.875 H18 8LO 41 
8LO H19 H19 H 0 1 N N N 12.841 13.839 11.442 1.887  -1.954 -0.710 H19 8LO 42 
8LO H20 H20 H 0 1 N N N 14.053 14.919 13.289 3.713  -1.809 -3.152 H20 8LO 43 
8LO H21 H21 H 0 1 N N N 14.507 13.317 13.963 3.032  -3.297 -2.451 H21 8LO 44 
8LO H22 H22 H 0 1 N N N 15.185 13.854 12.389 1.955  -2.085 -3.185 H22 8LO 45 
8LO H23 H23 H 0 1 N N N 11.848 14.306 13.658 4.285  -2.793 -0.452 H23 8LO 46 
8LO H24 H24 H 0 1 N N N 11.132 12.818 12.951 4.821  -1.152 -0.885 H24 8LO 47 
8LO H25 H25 H 0 1 N N N 12.375 12.692 14.242 3.850  -1.413 0.584  H25 8LO 48 
8LO H26 H26 H 0 1 N N N 14.572 13.551 9.018  4.570  1.604  -0.431 H26 8LO 49 
8LO H27 H27 H 0 1 N N N 12.341 12.570 7.609  6.406  1.534  0.945  H27 8LO 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 
8LO C1  CG2 SING N N 1  
8LO O3  N3  SING N N 2  
8LO CG2 CB  SING N N 3  
8LO N3  C17 SING N N 4  
8LO O2  C17 DOUB N N 5  
8LO C17 C12 SING N N 6  
8LO CB  CG1 DOUB Y N 7  
8LO CB  CA  SING Y N 8  
8LO CG1 CD1 SING Y N 9  
8LO O1  C11 DOUB N N 10 
8LO C11 N   SING N N 11 
8LO C11 N2  SING N N 12 
8LO N   CA  SING N N 13 
8LO C12 N2  SING N N 14 
8LO C12 C13 SING N N 15 
8LO CA  C   DOUB Y N 16 
8LO CD1 C6  DOUB Y N 17 
8LO C13 C14 SING N N 18 
8LO C6  C   SING Y N 19 
8LO C   C8  SING N N 20 
8LO C14 C15 SING N N 21 
8LO C14 C16 SING N N 22 
8LO C8  C9  SING N N 23 
8LO C1  H1  SING N N 24 
8LO C1  H2  SING N N 25 
8LO C1  H3  SING N N 26 
8LO CG2 H4  SING N N 27 
8LO CG2 H5  SING N N 28 
8LO CG1 H6  SING N N 29 
8LO CD1 H7  SING N N 30 
8LO C6  H8  SING N N 31 
8LO C8  H9  SING N N 32 
8LO C8  H10 SING N N 33 
8LO C9  H11 SING N N 34 
8LO C9  H12 SING N N 35 
8LO C9  H13 SING N N 36 
8LO N   H14 SING N N 37 
8LO N2  H15 SING N N 38 
8LO C12 H16 SING N N 39 
8LO C13 H17 SING N N 40 
8LO C13 H18 SING N N 41 
8LO C14 H19 SING N N 42 
8LO C15 H20 SING N N 43 
8LO C15 H21 SING N N 44 
8LO C15 H22 SING N N 45 
8LO C16 H23 SING N N 46 
8LO C16 H24 SING N N 47 
8LO C16 H25 SING N N 48 
8LO N3  H26 SING N N 49 
8LO O3  H27 SING N N 50 
# 
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 
8LO InChI            InChI                1.03  "InChI=1S/C17H27N3O3/c1-5-12-8-7-9-13(6-2)15(12)19-17(22)18-14(10-11(3)4)16(21)20-23/h7-9,11,14,23H,5-6,10H2,1-4H3,(H,20,21)(H2,18,19,22)/t14-/m1/s1" 
8LO InChIKey         InChI                1.03  ISOSJSYJSANOPI-CQSZACIVSA-N                                                                                                                           
8LO SMILES_CANONICAL CACTVS               3.385 "CCc1cccc(CC)c1NC(=O)N[C@H](CC(C)C)C(=O)NO"                                                                                                           
8LO SMILES           CACTVS               3.385 "CCc1cccc(CC)c1NC(=O)N[CH](CC(C)C)C(=O)NO"                                                                                                            
8LO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCc1cccc(c1NC(=O)N[C@H](CC(C)C)C(=O)NO)CC"                                                                                                           
8LO SMILES           "OpenEye OEToolkits" 2.0.6 "CCc1cccc(c1NC(=O)NC(CC(C)C)C(=O)NO)CC"                                                                                                               
# 
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 
8LO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R})-2-[(2,6-diethylphenyl)carbamoylamino]-4-methyl-~{N}-oxidanyl-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
8LO "Create component" 2017-08-02 PDBJ 
8LO "Initial release"  2018-08-01 RCSB 
# 
