data_ES8
# 
_chem_comp.id                                    ES8 
_chem_comp.name                                  "[(9H-fluoren-9-ylideneamino)oxy]acetic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-06-12 
_chem_comp.pdbx_modified_date                    2015-06-19 
_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                        253.253 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ES8 
_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        4TQH 
_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 
ES8 O19 O1  O 0 1 N N N 2.137  -2.324 -11.004 4.345  -0.692 0.006  O19 ES8 1  
ES8 C17 C1  C 0 1 N N N 0.993  -2.233 -10.517 4.433  0.513  0.002  C17 ES8 2  
ES8 O18 O2  O 0 1 N N N 0.419  -3.189 -9.954  5.641  1.098  -0.005 O18 ES8 3  
ES8 C16 C2  C 0 1 N N N 0.280  -0.908 -10.603 3.186  1.359  0.000  C16 ES8 4  
ES8 O15 O3  O 0 1 N N N 0.353  -0.299 -9.324  2.035  0.512  0.002  O15 ES8 5  
ES8 N14 N1  N 0 1 N N N -0.219 -0.901 -8.391  0.805  1.212  0.000  N14 ES8 6  
ES8 C07 C3  C 0 1 N N N -0.121 -0.498 -7.096  -0.318 0.555  0.002  C07 ES8 7  
ES8 C03 C4  C 0 1 Y N N 0.644  0.692  -6.612  -1.681 1.137  0.001  C03 ES8 8  
ES8 C04 C5  C 0 1 Y N N 1.422  1.675  -7.210  -2.138 2.450  -0.003 C04 ES8 9  
ES8 C05 C6  C 0 1 Y N N 1.978  2.642  -6.371  -3.496 2.707  -0.004 C05 ES8 10 
ES8 C06 C7  C 0 1 Y N N 1.754  2.613  -4.992  -4.405 1.663  -0.001 C06 ES8 11 
ES8 C01 C8  C 0 1 Y N N 0.969  1.616  -4.410  -3.966 0.353  0.003  C01 ES8 12 
ES8 C08 C9  C 0 1 Y N N -0.798 -1.227 -5.984  -0.477 -0.919 0.000  C08 ES8 13 
ES8 C13 C10 C 0 1 Y N N -1.602 -2.356 -5.911  0.445  -1.960 -0.004 C13 ES8 14 
ES8 C12 C11 C 0 1 Y N N -2.047 -2.728 -4.645  0.004  -3.270 -0.006 C12 ES8 15 
ES8 C11 C12 C 0 1 Y N N -1.698 -1.983 -3.513  -1.350 -3.551 -0.002 C11 ES8 16 
ES8 C10 C13 C 0 1 Y N N -0.887 -0.852 -3.610  -2.278 -2.528 0.002  C10 ES8 17 
ES8 C09 C14 C 0 1 Y N N -0.444 -0.491 -4.873  -1.853 -1.202 0.003  C09 ES8 18 
ES8 C02 C15 C 0 1 Y N N 0.418  0.660  -5.249  -2.601 0.076  0.004  C02 ES8 19 
ES8 H1  H1  H 0 1 N N N 0.986  -3.951 -9.967  6.412  0.513  -0.007 H1  ES8 20 
ES8 H2  H2  H 0 1 N N N 0.768  -0.267 -11.352 3.174  1.991  0.888  H2  ES8 21 
ES8 H3  H3  H 0 1 N N N -0.772 -1.065 -10.884 3.174  1.986  -0.892 H3  ES8 22 
ES8 H4  H4  H 0 1 N N N 1.589  1.690  -8.277  -1.433 3.268  -0.005 H4  ES8 23 
ES8 H5  H5  H 0 1 N N N 2.591  3.424  -6.794  -3.850 3.728  -0.007 H5  ES8 24 
ES8 H6  H6  H 0 1 N N N 2.195  3.374  -4.366  -5.464 1.874  -0.001 H6  ES8 25 
ES8 H7  H7  H 0 1 N N N 0.797  1.590  -3.344  -4.681 -0.456 0.007  H7  ES8 26 
ES8 H8  H8  H 0 1 N N N -1.869 -2.919 -6.793  1.503  -1.745 -0.007 H8  ES8 27 
ES8 H9  H9  H 0 1 N N N -2.670 -3.603 -4.535  0.721  -4.078 -0.009 H9  ES8 28 
ES8 H10 H10 H 0 1 N N N -2.064 -2.290 -2.544  -1.685 -4.578 -0.004 H10 ES8 29 
ES8 H11 H11 H 0 1 N N N -0.615 -0.280 -2.735  -3.334 -2.756 0.004  H11 ES8 30 
# 
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 
ES8 O19 C17 DOUB N N 1  
ES8 C16 C17 SING N N 2  
ES8 C16 O15 SING N N 3  
ES8 C17 O18 SING N N 4  
ES8 O15 N14 SING N N 5  
ES8 N14 C07 DOUB N N 6  
ES8 C04 C03 DOUB Y N 7  
ES8 C04 C05 SING Y N 8  
ES8 C07 C03 SING N N 9  
ES8 C07 C08 SING N N 10 
ES8 C03 C02 SING Y N 11 
ES8 C05 C06 DOUB Y N 12 
ES8 C08 C13 DOUB Y N 13 
ES8 C08 C09 SING Y N 14 
ES8 C13 C12 SING Y N 15 
ES8 C02 C09 SING N N 16 
ES8 C02 C01 DOUB Y N 17 
ES8 C06 C01 SING Y N 18 
ES8 C09 C10 DOUB Y N 19 
ES8 C12 C11 DOUB Y N 20 
ES8 C10 C11 SING Y N 21 
ES8 O18 H1  SING N N 22 
ES8 C16 H2  SING N N 23 
ES8 C16 H3  SING N N 24 
ES8 C04 H4  SING N N 25 
ES8 C05 H5  SING N N 26 
ES8 C06 H6  SING N N 27 
ES8 C01 H7  SING N N 28 
ES8 C13 H8  SING N N 29 
ES8 C12 H9  SING N N 30 
ES8 C11 H10 SING N N 31 
ES8 C10 H11 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 
ES8 SMILES           ACDLabs              12.01 "O=C(O)CO\N=C3/c1ccccc1c2c3cccc2"                                                                  
ES8 InChI            InChI                1.03  "InChI=1S/C15H11NO3/c17-14(18)9-19-16-15-12-7-3-1-5-10(12)11-6-2-4-8-13(11)15/h1-8H,9H2,(H,17,18)" 
ES8 InChIKey         InChI                1.03  PLACMAVVPYGZGF-UHFFFAOYSA-N                                                                        
ES8 SMILES_CANONICAL CACTVS               3.385 "OC(=O)CON=C1c2ccccc2c3ccccc13"                                                                    
ES8 SMILES           CACTVS               3.385 "OC(=O)CON=C1c2ccccc2c3ccccc13"                                                                    
ES8 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)-c3ccccc3C2=NOCC(=O)O"                                                                 
ES8 SMILES           "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)-c3ccccc3C2=NOCC(=O)O"                                                                 
# 
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 
ES8 "SYSTEMATIC NAME" ACDLabs              12.01 "[(9H-fluoren-9-ylideneamino)oxy]acetic acid" 
ES8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(fluoren-9-ylideneamino)oxyethanoic acid"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ES8 "Create component"  2014-06-12 RCSB 
ES8 "Modify descriptor" 2014-09-05 RCSB 
ES8 "Initial release"   2015-06-24 RCSB 
# 
