data_5RN
# 
_chem_comp.id                                    5RN 
_chem_comp.name                                  "1-(1~{H}-indol-3-yl)ethanone" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-18 
_chem_comp.pdbx_modified_date                    2016-05-20 
_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                        159.185 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5RN 
_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        5ETD 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
5RN CAA C1  C 0 1 N N N 9.336  -13.847 2.589 3.566  0.172  -0.002 CAA 5RN 1  
5RN CAI C2  C 0 1 N N N 8.053  -13.018 2.712 2.214  -0.496 -0.001 CAI 5RN 2  
5RN OAB O1  O 0 1 N N N 7.205  -13.017 1.815 2.136  -1.707 0.000  OAB 5RN 3  
5RN CAJ C3  C 0 1 Y N N 7.918  -12.342 3.864 1.035  0.290  -0.001 CAJ 5RN 4  
5RN CAL C4  C 0 1 Y N N 6.918  -11.525 4.216 -0.357 -0.200 0.000  CAL 5RN 5  
5RN CAF C5  C 0 1 Y N N 5.810  -11.120 3.586 -0.937 -1.465 0.001  CAF 5RN 6  
5RN CAD C6  C 0 1 Y N N 4.929  -10.237 4.202 -2.309 -1.587 0.001  CAD 5RN 7  
5RN CAC C7  C 0 1 Y N N 5.221  -9.787  5.483 -3.112 -0.455 -0.000 CAC 5RN 8  
5RN CAE C8  C 0 1 Y N N 6.385  -10.238 6.088 -2.550 0.803  -0.001 CAE 5RN 9  
5RN CAK C9  C 0 1 Y N N 7.199  -11.082 5.451 -1.166 0.947  -0.001 CAK 5RN 10 
5RN NAH N1  N 0 1 Y N N 8.347  -11.635 5.844 -0.334 2.047  -0.002 NAH 5RN 11 
5RN CAG C10 C 0 1 Y N N 8.798  -12.413 4.865 0.958  1.667  0.004  CAG 5RN 12 
5RN H1  H1  H 0 1 N N N 9.336  -14.384 1.629 3.436  1.254  -0.002 H1  5RN 13 
5RN H2  H2  H 0 1 N N N 10.209 -13.180 2.636 4.119  -0.127 0.888  H2  5RN 14 
5RN H3  H3  H 0 1 N N N 9.384  -14.573 3.414 4.119  -0.129 -0.891 H3  5RN 15 
5RN H4  H4  H 0 1 N N N 5.597  -11.481 2.591 -0.314 -2.347 0.001  H4  5RN 16 
5RN H5  H5  H 0 1 N N N 4.035  -9.908  3.694 -2.762 -2.567 0.001  H5  5RN 17 
5RN H6  H6  H 0 1 N N N 4.559  -9.104  5.995 -4.186 -0.561 -0.001 H6  5RN 18 
5RN H7  H7  H 0 1 N N N 6.635  -9.903  7.084 -3.184 1.678  -0.002 H7  5RN 19 
5RN H8  H8  H 0 1 N N N 8.794  -11.489 6.727 -0.637 2.969  -0.002 H8  5RN 20 
5RN H9  H9  H 0 1 N N N 9.708  -12.995 4.877 1.805  2.338  0.009  H9  5RN 21 
# 
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 
5RN OAB CAI DOUB N N 1  
5RN CAA CAI SING N N 2  
5RN CAI CAJ SING N N 3  
5RN CAF CAD DOUB Y N 4  
5RN CAF CAL SING Y N 5  
5RN CAJ CAL SING Y N 6  
5RN CAJ CAG DOUB Y N 7  
5RN CAD CAC SING Y N 8  
5RN CAL CAK DOUB Y N 9  
5RN CAG NAH SING Y N 10 
5RN CAK NAH SING Y N 11 
5RN CAK CAE SING Y N 12 
5RN CAC CAE DOUB Y N 13 
5RN CAA H1  SING N N 14 
5RN CAA H2  SING N N 15 
5RN CAA H3  SING N N 16 
5RN CAF H4  SING N N 17 
5RN CAD H5  SING N N 18 
5RN CAC H6  SING N N 19 
5RN CAE H7  SING N N 20 
5RN NAH H8  SING N N 21 
5RN CAG H9  SING N N 22 
# 
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 
5RN InChI            InChI                1.03  "InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3" 
5RN InChIKey         InChI                1.03  VUIMBZIZZFSQEE-UHFFFAOYSA-N                                      
5RN SMILES_CANONICAL CACTVS               3.385 "CC(=O)c1c[nH]c2ccccc12"                                         
5RN SMILES           CACTVS               3.385 "CC(=O)c1c[nH]c2ccccc12"                                         
5RN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)c1c[nH]c2c1cccc2"                                         
5RN SMILES           "OpenEye OEToolkits" 2.0.4 "CC(=O)c1c[nH]c2c1cccc2"                                         
# 
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 
5RN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "1-(1~{H}-indol-3-yl)ethanone" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5RN "Create component" 2015-11-18 EBI  
5RN "Initial release"  2016-05-25 RCSB 
#