data_A1IVT
# 
_chem_comp.id                                    A1IVT 
_chem_comp.name                                  "2-(6-chloranyl-1~{H}-indol-3-yl)ethanoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-05 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        209.629 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVT 
_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        9HL7 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IVT C10  C1  C  0 1 Y N N N N N 6.004 -45.033 23.193 -0.367 -1.105 0.650  C10  A1IVT 1  
A1IVT C13  C2  C  0 1 Y N N N N N 6.052 -44.365 25.980 -2.035 0.941  -0.240 C13  A1IVT 2  
A1IVT C02  C3  C  0 1 N N N N N N 3.265 -47.110 21.648 3.370  -0.674 -0.239 C02  A1IVT 3  
A1IVT C04  C4  C  0 1 N N N N N N 4.050 -47.816 22.802 2.756  0.038  0.939  C04  A1IVT 4  
A1IVT C05  C5  C  0 1 Y N N N N N 4.429 -47.001 23.985 1.500  0.747  0.499  C05  A1IVT 5  
A1IVT C06  C6  C  0 1 Y N N N N N 4.011 -47.287 25.286 1.399  2.031  0.123  C06  A1IVT 6  
A1IVT C08  C7  C  0 1 Y N N N N N 5.340 -45.450 25.491 -0.681 1.197  -0.049 C08  A1IVT 7  
A1IVT C09  C8  C  0 1 Y N N N N N 5.291 -45.820 24.090 0.160  0.164  0.400  C09  A1IVT 8  
A1IVT C11  C9  C  0 1 Y N N N N N 6.736 -43.948 23.647 -1.699 -1.337 0.456  C11  A1IVT 9  
A1IVT C12  C10 C  0 1 Y N N N N N 6.731 -43.650 25.027 -2.535 -0.319 0.012  C12  A1IVT 10 
A1IVT N07  N1  N  0 1 Y N N N N N 4.554 -46.353 26.206 0.102  2.319  -0.208 N07  A1IVT 11 
A1IVT O01  O1  O  0 1 N N N N N N 3.839 -46.184 20.998 2.842  -0.612 -1.324 O01  A1IVT 12 
A1IVT O03  O2  O  0 1 N N N N N N 2.127 -47.558 21.452 4.503  -1.376 -0.083 O03  A1IVT 13 
A1IVT CL14 CL1 CL 0 0 N N N N N N 7.673 -42.252 25.612 -4.225 -0.637 -0.227 CL14 A1IVT 14 
A1IVT H1   H1  H  0 1 N N N N N N 5.987 -45.268 22.139 0.277  -1.902 0.991  H1   A1IVT 15 
A1IVT H2   H2  H  0 1 N N N N N N 6.070 -44.104 27.028 -2.692 1.725  -0.585 H2   A1IVT 16 
A1IVT H3   H3  H  0 1 N N N N N N 3.425 -48.646 23.163 2.511  -0.688 1.714  H3   A1IVT 17 
A1IVT H4   H4  H  0 1 N N N N N N 4.978 -48.217 22.369 3.465  0.766  1.333  H4   A1IVT 18 
A1IVT H5   H5  H  0 1 N N N N N N 3.363 -48.108 25.556 2.218  2.734  0.088  H5   A1IVT 19 
A1IVT H6   H6  H  0 1 N N N N N N 7.301 -43.340 22.956 -2.106 -2.318 0.649  H6   A1IVT 20 
A1IVT H7   H7  H  0 1 N N N N N N 4.400 -46.344 27.194 -0.217 3.184  -0.509 H7   A1IVT 21 
A1IVT H8   H8  H  0 1 N N N N N N 1.727 -47.099 20.723 4.859  -1.815 -0.868 H8   A1IVT 22 
# 
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 
A1IVT O01 C02  DOUB N N 1  
A1IVT O03 C02  SING N N 2  
A1IVT C02 C04  SING N N 3  
A1IVT C04 C05  SING N N 4  
A1IVT C10 C11  DOUB Y N 5  
A1IVT C10 C09  SING Y N 6  
A1IVT C11 C12  SING Y N 7  
A1IVT C05 C09  SING Y N 8  
A1IVT C05 C06  DOUB Y N 9  
A1IVT C09 C08  DOUB Y N 10 
A1IVT C12 CL14 SING N N 11 
A1IVT C12 C13  DOUB Y N 12 
A1IVT C06 N07  SING Y N 13 
A1IVT C08 C13  SING Y N 14 
A1IVT C08 N07  SING Y N 15 
A1IVT C10 H1   SING N N 16 
A1IVT C13 H2   SING N N 17 
A1IVT C04 H3   SING N N 18 
A1IVT C04 H4   SING N N 19 
A1IVT C06 H5   SING N N 20 
A1IVT C11 H6   SING N N 21 
A1IVT N07 H7   SING N N 22 
A1IVT O03 H8   SING N N 23 
# 
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 
A1IVT InChI            InChI                1.06  "InChI=1S/C10H8ClNO2/c11-7-1-2-8-6(3-10(13)14)5-12-9(8)4-7/h1-2,4-5,12H,3H2,(H,13,14)" 
A1IVT InChIKey         InChI                1.06  KKJVTNQWFSAWSK-UHFFFAOYSA-N                                                            
A1IVT SMILES_CANONICAL CACTVS               3.385 "OC(=O)Cc1c[nH]c2cc(Cl)ccc12"                                                          
A1IVT SMILES           CACTVS               3.385 "OC(=O)Cc1c[nH]c2cc(Cl)ccc12"                                                          
A1IVT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)[nH]cc2CC(=O)O"                                                          
A1IVT SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)[nH]cc2CC(=O)O"                                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1IVT 
_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        "2-(6-chloranyl-1~{H}-indol-3-yl)ethanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IVT "Create component" 2024-12-05 PDBE 
A1IVT "Initial release"  2025-07-30 RCSB 
# 
