data_JGM
# 
_chem_comp.id                                    JGM 
_chem_comp.name                                  "{N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H15 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-10 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        237.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JGM 
_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        5QDX 
_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 
JGM C10  C1  C 0 1 Y N N -60.642 24.603 8.994  -3.877 -0.318 0.114  C10  JGM 1  
JGM C01  C2  C 0 1 N N N -67.201 23.718 12.312 0.927  3.609  -0.196 C01  JGM 2  
JGM C02  C3  C 0 1 N N N -65.949 23.163 12.778 1.150  2.216  0.336  C02  JGM 3  
JGM O03  O1  O 0 1 N N N -65.973 22.025 13.272 1.553  2.057  1.468  O03  JGM 4  
JGM N04  N1  N 0 1 N N N -64.767 23.797 12.642 0.901  1.148  -0.447 N04  JGM 5  
JGM C05  C4  C 0 1 N N S -63.639 23.234 13.106 1.118  -0.206 0.070  C05  JGM 6  
JGM C06  C5  C 0 1 N N N -62.427 24.140 12.835 0.229  -1.191 -0.690 C06  JGM 7  
JGM C07  C6  C 0 1 Y N N -61.860 24.232 11.495 -1.219 -0.883 -0.407 C07  JGM 8  
JGM C08  C7  C 0 1 Y N N -61.755 25.467 10.911 -1.907 0.004  -1.214 C08  JGM 9  
JGM C09  C8  C 0 1 Y N N -61.191 25.650 9.680  -3.234 0.287  -0.956 C09  JGM 10 
JGM C11  C9  C 0 1 Y N N -60.677 23.364 9.539  -3.184 -1.207 0.923  C11  JGM 11 
JGM C12  C10 C 0 1 Y N N -61.292 23.194 10.838 -1.857 -1.488 0.661  C12  JGM 12 
JGM O13  O2  O 0 1 N N N -60.127 24.854 7.826  -5.181 -0.036 0.373  O13  JGM 13 
JGM C14  C11 C 0 1 N N N -63.883 23.091 14.615 2.564  -0.588 -0.115 C14  JGM 14 
JGM O15  O3  O 0 1 N N N -64.641 23.888 15.239 3.337  0.193  -0.628 O15  JGM 15 
JGM N16  N2  N 0 1 N N N -63.375 22.044 15.257 2.998  -1.798 0.290  N16  JGM 16 
JGM N17  N3  N 0 1 N N N -63.559 21.834 16.537 4.308  -2.145 0.123  N17  JGM 17 
JGM H011 H1  H 0 0 N N N -68.011 22.994 12.485 1.180  4.337  0.574  H011 JGM 18 
JGM H012 H2  H 0 0 N N N -67.417 24.647 12.860 1.559  3.769  -1.070 H012 JGM 19 
JGM H013 H3  H 0 0 N N N -67.128 23.936 11.236 -0.120 3.726  -0.478 H013 JGM 20 
JGM H041 H4  H 0 0 N N N -64.730 24.690 12.194 0.579  1.275  -1.353 H041 JGM 21 
JGM H051 H5  H 0 0 N N N -63.457 22.241 12.669 0.868  -0.234 1.131  H051 JGM 22 
JGM H062 H6  H 0 0 N N N -61.619 23.793 13.496 0.417  -1.099 -1.760 H062 JGM 23 
JGM H061 H7  H 0 0 N N N -62.724 25.159 13.123 0.454  -2.207 -0.368 H061 JGM 24 
JGM H081 H8  H 0 0 N N N -62.132 26.328 11.443 -1.406 0.476  -2.046 H081 JGM 25 
JGM H091 H9  H 0 0 N N N -61.179 26.637 9.242  -3.771 0.980  -1.588 H091 JGM 26 
JGM H111 H10 H 0 0 N N N -60.254 22.520 9.015  -3.682 -1.680 1.756  H111 JGM 27 
JGM H121 H11 H 0 0 N N N -61.298 22.215 11.294 -1.317 -2.180 1.290  H121 JGM 28 
JGM H131 H12 H 0 0 N N N -60.206 25.782 7.637  -5.310 0.713  0.970  H131 JGM 29 
JGM H161 H13 H 0 0 N N N -62.827 21.387 14.739 2.380  -2.423 0.701  H161 JGM 30 
JGM H171 H14 H 0 0 N N N -63.090 20.993 16.808 4.919  -1.473 0.562  H171 JGM 31 
JGM H172 H15 H 0 0 N N N -63.190 22.604 17.057 4.484  -3.075 0.472  H172 JGM 32 
# 
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 
JGM O13 C10  SING N N 1  
JGM C10 C11  DOUB Y N 2  
JGM C10 C09  SING Y N 3  
JGM C11 C12  SING Y N 4  
JGM C09 C08  DOUB Y N 5  
JGM C12 C07  DOUB Y N 6  
JGM C08 C07  SING Y N 7  
JGM C07 C06  SING N N 8  
JGM C01 C02  SING N N 9  
JGM N04 C02  SING N N 10 
JGM N04 C05  SING N N 11 
JGM C02 O03  DOUB N N 12 
JGM C06 C05  SING N N 13 
JGM C05 C14  SING N N 14 
JGM C14 O15  DOUB N N 15 
JGM C14 N16  SING N N 16 
JGM N16 N17  SING N N 17 
JGM C01 H011 SING N N 18 
JGM C01 H012 SING N N 19 
JGM C01 H013 SING N N 20 
JGM N04 H041 SING N N 21 
JGM C05 H051 SING N N 22 
JGM C06 H062 SING N N 23 
JGM C06 H061 SING N N 24 
JGM C08 H081 SING N N 25 
JGM C09 H091 SING N N 26 
JGM C11 H111 SING N N 27 
JGM C12 H121 SING N N 28 
JGM O13 H131 SING N N 29 
JGM N16 H161 SING N N 30 
JGM N17 H171 SING N N 31 
JGM N17 H172 SING N N 32 
# 
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 
JGM SMILES           ACDLabs              12.01 "c1(ccc(CC(NC(C)=O)C(=O)NN)cc1)O"                                                                                       
JGM InChI            InChI                1.03  "InChI=1S/C11H15N3O3/c1-7(15)13-10(11(17)14-12)6-8-2-4-9(16)5-3-8/h2-5,10,16H,6,12H2,1H3,(H,13,15)(H,14,17)/t10-/m0/s1" 
JGM InChIKey         InChI                1.03  CRZZRSWETKBGET-JTQLQIEISA-N                                                                                             
JGM SMILES_CANONICAL CACTVS               3.385 "CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NN"                                                                                    
JGM SMILES           CACTVS               3.385 "CC(=O)N[CH](Cc1ccc(O)cc1)C(=O)NN"                                                                                      
JGM SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NN"                                                                                    
JGM SMILES           "OpenEye OEToolkits" 2.0.6 "CC(=O)NC(Cc1ccc(cc1)O)C(=O)NN"                                                                                         
# 
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 
JGM "SYSTEMATIC NAME" ACDLabs              12.01 "N-[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]acetamide (non-preferred name)" 
JGM "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[(2~{S})-1-diazanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]ethanamide"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JGM "Create component" 2018-09-10 RCSB 
JGM "Initial release"  2018-10-10 RCSB 
# 
