data_A1AER
# 
_chem_comp.id                                    A1AER 
_chem_comp.name                                  "6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 F N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-13 
_chem_comp.pdbx_modified_date                    2024-08-23 
_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                        229.213 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AER 
_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        8VZV 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AER C1   C1  C 0 1 Y N N N N N 39.141 -62.543 -31.144 1.541  -0.043 -0.006 C1   A1AER 1  
A1AER C2   C2  C 0 1 Y N N N N N 39.400 -63.852 -31.489 1.943  -1.378 -0.007 C2   A1AER 2  
A1AER C3   C3  C 0 1 Y N N N N N 39.060 -64.253 -32.772 3.285  -1.686 -0.003 C3   A1AER 3  
A1AER C4   C4  C 0 1 Y N N N N N 38.469 -63.348 -33.653 4.237  -0.674 0.003  C4   A1AER 4  
A1AER C5   C5  C 0 1 Y N N N N N 38.193 -62.012 -33.311 3.853  0.651  0.004  C5   A1AER 5  
A1AER C6   C6  C 0 1 Y N N N N N 38.523 -61.549 -32.046 2.501  0.981  -0.000 C6   A1AER 6  
A1AER C7   C7  C 0 1 Y N N N N N 39.382 -61.763 -29.948 0.229  0.629  -0.004 C7   A1AER 7  
A1AER C11  C8  C 0 1 Y N N N N N 38.909 -60.478 -30.098 0.480  1.968  -0.004 C11  A1AER 8  
A1AER C12  C9  C 0 1 N N N N N N 39.949 -62.384 -28.753 -1.089 -0.018 -0.002 C12  A1AER 9  
A1AER F1   F1  F 0 1 N N N N N N 38.165 -63.794 -34.879 5.551  -0.990 0.008  F1   A1AER 10 
A1AER N10  N1  N 0 1 Y N N N N N 38.413 -60.365 -31.382 1.825  2.183  -0.001 N10  A1AER 11 
A1AER C13  C10 C 0 1 N N N N N N 40.086 -61.736 -27.616 -2.209 0.734  -0.000 C13  A1AER 12 
A1AER C15  C11 C 0 1 Y N N N N N 40.593 -62.549 -26.502 -3.525 0.088  0.002  C15  A1AER 13 
A1AER N16  N2  N 0 1 Y N N N N N 40.661 -62.127 -25.253 -4.739 0.714  0.004  N16  A1AER 14 
A1AER N17  N3  N 0 1 Y N N N N N 41.139 -63.174 -24.454 -5.687 -0.324 0.004  N17  A1AER 15 
A1AER N18  N4  N 0 1 Y N N N N N 41.295 -64.267 -25.336 -5.030 -1.433 0.003  N18  A1AER 16 
A1AER N19  N5  N 0 1 Y N N N N N 40.915 -63.849 -26.637 -3.766 -1.211 -0.004 N19  A1AER 17 
A1AER H2   H1  H 0 1 N N N N N N 39.850 -64.539 -30.787 1.205  -2.166 -0.012 H2   A1AER 18 
A1AER H3   H2  H 0 1 N N N N N N 39.253 -65.267 -33.089 3.599  -2.720 -0.004 H3   A1AER 19 
A1AER H5   H3  H 0 1 N N N N N N 37.728 -61.352 -34.028 4.600  1.431  0.009  H5   A1AER 20 
A1AER H11  H4  H 0 1 N N N N N N 38.923 -59.701 -29.348 -0.273 2.742  -0.002 H11  A1AER 21 
A1AER H12  H5  H 0 1 N N N N N N 40.268 -63.415 -28.805 -1.163 -1.095 -0.003 H12  A1AER 22 
A1AER HN10 H6  H 0 0 N N N N N N 38.026 -59.529 -31.771 2.247  3.056  0.003  HN10 A1AER 23 
A1AER H13  H7  H 0 1 N N N N N N 39.845 -60.689 -27.510 -2.136 1.812  0.000  H13  A1AER 24 
A1AER HN16 H8  H 0 0 N N N N N N 40.413 -61.213 -24.931 -4.911 1.669  0.004  HN16 A1AER 25 
# 
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 
A1AER C1  C2   SING Y N 1  
A1AER C1  C6   DOUB Y N 2  
A1AER C1  C7   SING Y N 3  
A1AER C2  C3   DOUB Y N 4  
A1AER C3  C4   SING Y N 5  
A1AER C4  C5   DOUB Y N 6  
A1AER C4  F1   SING N N 7  
A1AER C5  C6   SING Y N 8  
A1AER C6  N10  SING Y N 9  
A1AER C7  C11  DOUB Y N 10 
A1AER C7  C12  SING N N 11 
A1AER N10 C11  SING Y N 12 
A1AER C12 C13  DOUB N E 13 
A1AER C13 C15  SING N N 14 
A1AER C15 N16  SING Y N 15 
A1AER C15 N19  DOUB Y N 16 
A1AER N16 N17  SING Y N 17 
A1AER N17 N18  DOUB Y N 18 
A1AER N18 N19  SING Y N 19 
A1AER C2  H2   SING N N 20 
A1AER C3  H3   SING N N 21 
A1AER C5  H5   SING N N 22 
A1AER C11 H11  SING N N 23 
A1AER C12 H12  SING N N 24 
A1AER N10 HN10 SING N N 25 
A1AER C13 H13  SING N N 26 
A1AER N16 HN16 SING N N 27 
# 
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 
A1AER SMILES           ACDLabs              12.01 "Fc1cc2[NH]cc(/C=C/c3nnn[NH]3)c2cc1"                                                           
A1AER InChI            InChI                1.06  "InChI=1S/C11H8FN5/c12-8-2-3-9-7(6-13-10(9)5-8)1-4-11-14-16-17-15-11/h1-6,13H,(H,14,15,16,17)" 
A1AER InChIKey         InChI                1.06  JDBSZVDIUIRSDG-UHFFFAOYSA-N                                                                    
A1AER SMILES_CANONICAL CACTVS               3.385 "Fc1ccc2c([nH]cc2\C=C\c3[nH]nnn3)c1"                                                           
A1AER SMILES           CACTVS               3.385 "Fc1ccc2c([nH]cc2C=Cc3[nH]nnn3)c1"                                                             
A1AER SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]cc2/C=C/c3[nH]nnn3"                                                           
A1AER SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1F)[nH]cc2C=Cc3[nH]nnn3"                                                             
# 
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 
A1AER "SYSTEMATIC NAME" ACDLabs              12.01 "6-fluoro-3-[(E)-2-(1H-tetrazol-5-yl)ethenyl]-1H-indole"                     
A1AER "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-fluoranyl-3-[(~{E})-2-(1~{H}-1,2,3,4-tetrazol-5-yl)ethenyl]-1~{H}-indole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AER "Create component" 2024-02-13 RCSB 
A1AER "Initial release"  2024-08-28 RCSB 
# 
