data_9FF
# 
_chem_comp.id                                    9FF 
_chem_comp.name                                  1H-indole-2-carbaldehyde 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-03-11 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        145.158 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9FF 
_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        7X6K 
_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 
9FF N1 N1 N 0 1 Y N N -18.743 16.989 -29.939 0.629  1.273  0.003  N1 9FF 1  
9FF C4 C1 C 0 1 Y N N -20.438 14.970 -27.382 -3.022 0.499  0.008  C4 9FF 2  
9FF C5 C2 C 0 1 Y N N -20.141 16.112 -28.082 -1.909 1.310  -0.009 C5 9FF 3  
9FF C6 C3 C 0 1 Y N N -19.205 16.018 -29.101 -0.638 0.741  -0.002 C6 9FF 4  
9FF C7 C4 C 0 1 Y N N -17.810 16.439 -30.785 1.547  0.238  0.003  C7 9FF 5  
9FF C8 C5 C 0 1 Y N N -17.681 15.102 -30.503 0.877  -0.949 -0.002 C8 9FF 6  
9FF C1 C6 C 0 1 Y N N -18.560 14.809 -29.430 -0.508 -0.662 0.001  C1 9FF 7  
9FF C2 C7 C 0 1 Y N N -18.895 13.664 -28.691 -1.657 -1.465 -0.002 C2 9FF 8  
9FF C3 C8 C 0 1 Y N N -19.823 13.758 -27.683 -2.891 -0.884 0.001  C3 9FF 9  
9FF C9 C9 C 0 1 N N N -17.153 17.233 -31.768 3.000  0.392  0.003  C9 9FF 10 
9FF O1 O1 O 0 1 N N N -16.152 16.922 -32.394 3.714  -0.589 -0.003 O1 9FF 11 
9FF H1 H1 H 0 1 N N N -19.035 17.945 -29.938 0.845  2.219  0.002  H1 9FF 12 
9FF H2 H2 H 0 1 N N N -21.163 15.012 -26.582 -4.006 0.943  0.003  H2 9FF 13 
9FF H3 H3 H 0 1 N N N -20.619 17.051 -27.848 -2.021 2.384  -0.029 H3 9FF 14 
9FF H4 H4 H 0 1 N N N -17.030 14.402 -31.006 1.324  -1.933 -0.003 H4 9FF 15 
9FF H5 H5 H 0 1 N N N -18.427 12.716 -28.913 -1.565 -2.541 -0.007 H5 9FF 16 
9FF H6 H6 H 0 1 N N N -20.080 12.877 -27.114 -3.774 -1.505 -0.001 H6 9FF 17 
9FF H7 H7 H 0 1 N N N -17.581 18.202 -31.980 3.438  1.379  0.007  H7 9FF 18 
# 
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 
9FF O1 C9 DOUB N N 1  
9FF C9 C7 SING N N 2  
9FF C7 C8 DOUB Y N 3  
9FF C7 N1 SING Y N 4  
9FF C8 C1 SING Y N 5  
9FF N1 C6 SING Y N 6  
9FF C1 C6 DOUB Y N 7  
9FF C1 C2 SING Y N 8  
9FF C6 C5 SING Y N 9  
9FF C2 C3 DOUB Y N 10 
9FF C5 C4 DOUB Y N 11 
9FF C3 C4 SING Y N 12 
9FF N1 H1 SING N N 13 
9FF C4 H2 SING N N 14 
9FF C5 H3 SING N N 15 
9FF C8 H4 SING N N 16 
9FF C2 H5 SING N N 17 
9FF C3 H6 SING N N 18 
9FF C9 H7 SING N N 19 
# 
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 
9FF InChI            InChI                1.03  "InChI=1S/C9H7NO/c11-6-8-5-7-3-1-2-4-9(7)10-8/h1-6,10H" 
9FF InChIKey         InChI                1.03  SBNOTUDDIXOFSN-UHFFFAOYSA-N                             
9FF SMILES_CANONICAL CACTVS               3.385 "O=Cc1[nH]c2ccccc2c1"                                   
9FF SMILES           CACTVS               3.385 "O=Cc1[nH]c2ccccc2c1"                                   
9FF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc([nH]2)C=O"                               
9FF SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc2c(c1)cc([nH]2)C=O"                               
# 
_pdbx_chem_comp_identifier.comp_id           9FF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1~{H}-indole-2-carbaldehyde" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9FF "Create component" 2022-03-11 PDBJ 
9FF "Initial release"  2022-07-06 RCSB 
# 
