data_A1ARV
# 
_chem_comp.id                                    A1ARV 
_chem_comp.name                                  "(1H-indol-4-yl)methanol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-14 
_chem_comp.pdbx_modified_date                    2025-05-09 
_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                        179.239 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ARV 
_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        9BQZ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1ARV C1   C1 C 0 1 Y N N N N N -9.013  -12.260 -17.430 0.725  -0.309 -0.221 C1   A1ARV 1  
A1ARV C10  C2 C 0 1 N N R N N N -10.038 -10.592 -15.920 -1.755 -0.131 -0.606 C10  A1ARV 2  
A1ARV C2   C3 C 0 1 Y N N N N N -8.883  -11.446 -16.316 -0.425 0.482  -0.254 C2   A1ARV 3  
A1ARV C3   C4 C 0 1 Y N N N N N -7.696  -11.464 -15.582 -0.339 1.816  0.035  C3   A1ARV 4  
A1ARV C4   C5 C 0 1 Y N N N N N -6.635  -12.289 -15.963 0.882  2.389  0.361  C4   A1ARV 5  
A1ARV C5   C6 C 0 1 Y N N N N N -6.762  -13.103 -17.088 2.029  1.626  0.399  C5   A1ARV 6  
A1ARV C6   C7 C 0 1 Y N N N N N -7.957  -13.076 -17.808 1.965  0.268  0.109  C6   A1ARV 7  
A1ARV C8   C8 C 0 1 Y N N N N N -9.662  -13.339 -19.238 2.306  -1.919 -0.279 C8   A1ARV 8  
A1ARV C9   C9 C 0 1 Y N N N N N -10.122 -12.410 -18.326 0.990  -1.730 -0.461 C9   A1ARV 9  
A1ARV N7   N1 N 0 1 Y N N N N N -8.387  -13.720 -18.914 2.905  -0.737 0.064  N7   A1ARV 10 
A1ARV O14  O1 O 0 1 N N N N N N -10.130 -10.711 -14.499 -2.691 0.905  -0.914 O14  A1ARV 11 
A1ARV H1   H1 H 0 1 N N N N N N -10.018 -9.568  -16.321 -1.637 -0.783 -1.472 H1   A1ARV 12 
A1ARV H3   H3 H 0 1 N N N N N N -7.597  -10.834 -14.711 -1.228 2.428  0.009  H3   A1ARV 13 
A1ARV H4   H4 H 0 1 N N N N N N -5.720  -12.296 -15.389 0.934  3.444  0.586  H4   A1ARV 14 
A1ARV H5   H5 H 0 1 N N N N N N -5.949  -13.744 -17.397 2.975  2.082  0.653  H5   A1ARV 15 
A1ARV H8   H6 H 0 1 N N N N N N -10.224 -13.710 -20.082 2.817  -2.865 -0.385 H8   A1ARV 16 
A1ARV H9   H7 H 0 1 N N N N N N -11.082 -11.917 -18.295 0.264  -2.481 -0.733 H9   A1ARV 17 
A1ARV HN7  H8 H 0 1 N N N N N N -7.847  -14.386 -19.428 3.851  -0.624 0.245  HN7  A1ARV 18 
A1ARV HO14 H9 H 0 0 N N N N N N -10.855 -10.184 -14.183 -2.845 1.524  -0.187 HO14 A1ARV 19 
A1ARV S1   S1 S 0 1 N Y N N N N -11.791 -11.203 -15.837 -2.366 -1.099 0.801  S1   A1ARV 20 
A1ARV H2   H2 H 0 1 N Y N N N N -12.431 -10.137 -15.457 -3.539 -1.579 0.351  H2   A1ARV 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 
A1ARV C1  C2   DOUB Y N 1  
A1ARV C1  C6   SING Y N 2  
A1ARV C1  C9   SING Y N 3  
A1ARV C3  C2   SING Y N 4  
A1ARV C2  C10  SING N N 5  
A1ARV C4  C3   DOUB Y N 6  
A1ARV C5  C4   SING Y N 7  
A1ARV C6  C5   DOUB Y N 8  
A1ARV N7  C6   SING Y N 9  
A1ARV C8  N7   SING Y N 10 
A1ARV C9  C8   DOUB Y N 11 
A1ARV C10 O14  SING N N 12 
A1ARV C10 H1   SING N N 13 
A1ARV C3  H3   SING N N 14 
A1ARV C4  H4   SING N N 15 
A1ARV C5  H5   SING N N 16 
A1ARV C8  H8   SING N N 17 
A1ARV C9  H9   SING N N 18 
A1ARV N7  HN7  SING N N 19 
A1ARV O14 HO14 SING N N 20 
A1ARV C10 S1   SING N N 21 
A1ARV S1  H2   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 
A1ARV SMILES           ACDLabs              12.01 "OC(S)c1cccc2[NH]ccc12"                                                 
A1ARV InChI            InChI                1.06  "InChI=1S/C9H9NOS/c11-9(12)7-2-1-3-8-6(7)4-5-10-8/h1-5,9-12H/t9-/m1/s1" 
A1ARV InChIKey         InChI                1.06  IKCBAJPNSFJNFK-SECBINFHSA-N                                             
A1ARV SMILES_CANONICAL CACTVS               3.385 "O[C@H](S)c1cccc2[nH]ccc12"                                             
A1ARV SMILES           CACTVS               3.385 "O[CH](S)c1cccc2[nH]ccc12"                                              
A1ARV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc[nH]c2c1)[C@H](O)S"                                           
A1ARV SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c2cc[nH]c2c1)C(O)S"                                               
# 
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 
A1ARV "SYSTEMATIC NAME" ACDLabs              12.01 "(R)-(1H-indol-4-yl)(sulfanyl)methanol"     
A1ARV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(~{R})-1~{H}-indol-4-yl(sulfanyl)methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ARV "Create component" 2024-05-14 RCSB 
A1ARV "Modify PCM"       2024-09-27 PDBE 
A1ARV "Initial release"  2025-05-14 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ARV 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C10 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
