data_YXO
# 
_chem_comp.id                                    YXO 
_chem_comp.name                                  "1-(difluoromethyl)-1H-indol-5-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 F2 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-06-22 
_chem_comp.pdbx_modified_date                    2023-07-07 
_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                        182.170 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     YXO 
_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        7G8C 
_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 
YXO C10 C1 C 0 1 Y N N 27.473 -39.793 5.283  2.226  0.991  0.101  C10 YXO 1  
YXO N01 N1 N 0 1 N N N 28.360 -41.513 3.720  4.203  -0.383 0.133  N01 YXO 2  
YXO C02 C2 C 0 1 Y N N 28.064 -41.050 5.082  2.811  -0.260 0.045  C02 YXO 3  
YXO C03 C3 C 0 1 Y N N 28.397 -41.836 6.187  2.020  -1.399 -0.098 C03 YXO 4  
YXO C04 C4 C 0 1 Y N N 28.103 -41.399 7.479  0.651  -1.295 -0.186 C04 YXO 5  
YXO C05 C5 C 0 1 Y N N 27.502 -40.131 7.682  0.043  -0.045 -0.132 C05 YXO 6  
YXO N06 N2 N 0 1 Y N N 27.154 -39.452 8.811  -1.270 0.373  -0.193 N06 YXO 7  
YXO C07 C6 C 0 1 Y N N 26.597 -38.270 8.475  -1.330 1.736  -0.092 C07 YXO 8  
YXO C08 C7 C 0 1 Y N N 26.611 -38.141 7.095  -0.092 2.240  0.034  C08 YXO 9  
YXO C09 C8 C 0 1 Y N N 27.198 -39.343 6.588  0.837  1.107  0.013  C09 YXO 10 
YXO C11 C9 C 0 1 N N N 27.246 -39.938 10.171 -2.429 -0.511 -0.344 C11 YXO 11 
YXO F12 F1 F 0 1 N N N 26.876 -39.009 11.113 -2.149 -1.750 0.243  F12 YXO 12 
YXO F13 F2 F 0 1 N N N 28.419 -40.564 10.502 -3.539 0.063  0.285  F13 YXO 13 
YXO H1  H1 H 0 1 N N N 27.229 -39.170 4.435  2.838  1.873  0.217  H1  YXO 14 
YXO H2  H2 H 0 1 N N N 28.776 -42.422 3.759  4.754  0.408  0.234  H2  YXO 15 
YXO H3  H3 H 0 1 N N N 27.512 -41.557 3.191  4.615  -1.260 0.094  H3  YXO 16 
YXO H4  H4 H 0 1 N N N 28.885 -42.788 6.041  2.487  -2.372 -0.141 H4  YXO 17 
YXO H5  H5 H 0 1 N N N 28.334 -42.028 8.326  0.048  -2.184 -0.298 H5  YXO 18 
YXO H6  H6 H 0 1 N N N 26.204 -37.542 9.169  -2.238 2.320  -0.112 H6  YXO 19 
YXO H7  H7 H 0 1 N N N 26.251 -37.302 6.518  0.170  3.283  0.133  H7  YXO 20 
YXO H8  H8 H 0 1 N N N 26.478 -40.723 10.229 -2.644 -0.651 -1.403 H8  YXO 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 
YXO N01 C02 SING N N 1  
YXO C02 C10 DOUB Y N 2  
YXO C02 C03 SING Y N 3  
YXO C10 C09 SING Y N 4  
YXO C03 C04 DOUB Y N 5  
YXO C09 C08 SING Y N 6  
YXO C09 C05 DOUB Y N 7  
YXO C08 C07 DOUB Y N 8  
YXO C04 C05 SING Y N 9  
YXO C05 N06 SING Y N 10 
YXO C07 N06 SING Y N 11 
YXO N06 C11 SING N N 12 
YXO C11 F13 SING N N 13 
YXO C11 F12 SING N N 14 
YXO C10 H1  SING N N 15 
YXO N01 H2  SING N N 16 
YXO N01 H3  SING N N 17 
YXO C03 H4  SING N N 18 
YXO C04 H5  SING N N 19 
YXO C07 H6  SING N N 20 
YXO C08 H7  SING N N 21 
YXO C11 H8  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 
YXO SMILES           ACDLabs              12.01 "FC(F)n1ccc2cc(N)ccc21"                                              
YXO InChI            InChI                1.06  "InChI=1S/C9H8F2N2/c10-9(11)13-4-3-6-5-7(12)1-2-8(6)13/h1-5,9H,12H2" 
YXO InChIKey         InChI                1.06  MTRDMFDHRBOAGV-UHFFFAOYSA-N                                          
YXO SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2n(ccc2c1)C(F)F"                                              
YXO SMILES           CACTVS               3.385 "Nc1ccc2n(ccc2c1)C(F)F"                                              
YXO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccn2C(F)F)cc1N"                                              
YXO SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(ccn2C(F)F)cc1N"                                              
# 
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 
YXO "SYSTEMATIC NAME" ACDLabs              12.01 "1-(difluoromethyl)-1H-indol-5-amine"   
YXO "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[bis(fluoranyl)methyl]indol-5-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
YXO "Create component" 2023-06-22 RCSB 
YXO "Initial release"  2023-07-12 RCSB 
# 
