data_A1ALA
# 
_chem_comp.id                                    A1ALA 
_chem_comp.name                                  1H-indol-6-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-08 
_chem_comp.pdbx_modified_date                    2024-06-07 
_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                        132.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ALA 
_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        9BBG 
_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 
A1ALA C4  C1 C 0 1 Y N N N N N 49.372 3.474  -21.141 -0.788 -1.091 0.003  C4  A1ALA 1  
A1ALA C5  C2 C 0 1 Y N N N N N 49.352 2.447  -22.082 0.526  -0.636 0.001  C5  A1ALA 2  
A1ALA C6  C3 C 0 1 Y N N N N N 49.427 2.689  -23.466 0.778  0.748  0.000  C6  A1ALA 3  
A1ALA C7  C4 C 0 1 Y N N N N N 49.511 1.401  -24.105 2.237  0.894  -0.001 C7  A1ALA 4  
A1ALA C8  C5 C 0 1 Y N N N N N 49.486 0.470  -23.120 2.755  -0.344 -0.001 C8  A1ALA 5  
A1ALA C1  C6 C 0 1 Y N N N N N 49.527 4.018  -23.889 -0.285 1.652  0.001  C1  A1ALA 6  
A1ALA C2  C7 C 0 1 Y N N N N N 49.553 5.057  -22.965 -1.571 1.191  0.002  C2  A1ALA 7  
A1ALA C3  C8 C 0 1 Y N N N N N 49.473 4.797  -21.579 -1.829 -0.179 -0.003 C3  A1ALA 8  
A1ALA N9  N1 N 0 1 Y N N N N N 49.389 1.084  -21.897 1.748  -1.272 0.000  N9  A1ALA 9  
A1ALA N10 N2 N 0 1 N N N N N N 49.490 5.848  -20.653 -3.151 -0.635 -0.002 N10 A1ALA 10 
A1ALA H1  H1 H 0 1 N N N N N N 49.310 3.250  -20.086 -0.995 -2.151 0.003  H1  A1ALA 11 
A1ALA H2  H2 H 0 1 N N N N N N 49.581 1.213  -25.166 2.789  1.822  -0.002 H2  A1ALA 12 
A1ALA H3  H3 H 0 1 N N N N N N 49.535 -0.598 -23.275 3.810  -0.574 -0.002 H3  A1ALA 13 
A1ALA H4  H4 H 0 1 N N N N N N 49.585 4.240  -24.944 -0.092 2.715  0.000  H4  A1ALA 14 
A1ALA H5  H5 H 0 1 N N N N N N 49.635 6.076  -23.312 -2.392 1.892  0.002  H5  A1ALA 15 
A1ALA H6  H6 H 0 1 N N N N N N 49.351 0.617  -21.014 1.876  -2.234 0.001  H6  A1ALA 16 
A1ALA H7  H7 H 0 1 N N N N N N 49.425 5.478  -19.726 -3.883 0.001  0.003  H7  A1ALA 17 
A1ALA H8  H8 H 0 1 N N N N N N 50.343 6.362  -20.748 -3.335 -1.588 -0.005 H8  A1ALA 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 
A1ALA C7  C6  SING Y N 1  
A1ALA C7  C8  DOUB Y N 2  
A1ALA C1  C6  DOUB Y N 3  
A1ALA C1  C2  SING Y N 4  
A1ALA C6  C5  SING Y N 5  
A1ALA C8  N9  SING Y N 6  
A1ALA C2  C3  DOUB Y N 7  
A1ALA C5  N9  SING Y N 8  
A1ALA C5  C4  DOUB Y N 9  
A1ALA C3  C4  SING Y N 10 
A1ALA C3  N10 SING N N 11 
A1ALA C4  H1  SING N N 12 
A1ALA C7  H2  SING N N 13 
A1ALA C8  H3  SING N N 14 
A1ALA C1  H4  SING N N 15 
A1ALA C2  H5  SING N N 16 
A1ALA N9  H6  SING N N 17 
A1ALA N10 H7  SING N N 18 
A1ALA N10 H8  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 
A1ALA SMILES           ACDLabs              12.01 "Nc1ccc2cc[NH]c2c1"                                      
A1ALA InChI            InChI                1.06  "InChI=1S/C8H8N2/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,9H2" 
A1ALA InChIKey         InChI                1.06  MIMYTSWNVBMNRH-UHFFFAOYSA-N                              
A1ALA SMILES_CANONICAL CACTVS               3.385 "Nc1ccc2cc[nH]c2c1"                                      
A1ALA SMILES           CACTVS               3.385 "Nc1ccc2cc[nH]c2c1"                                      
A1ALA SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc[nH]2)N"                                    
A1ALA SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc2c1cc[nH]2)N"                                    
# 
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 
A1ALA "SYSTEMATIC NAME" ACDLabs              12.01 1H-indol-6-amine      
A1ALA "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1~{H}-indol-6-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 
A1ALA "Create component" 2024-04-08 RCSB 
A1ALA "Initial release"  2024-06-12 RCSB 
# 
