data_A1IVR
# 
_chem_comp.id                                    A1IVR 
_chem_comp.name                                  "2-(5-chloranyl-1~{H}-indol-3-yl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H9 Cl N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-04 
_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                        208.644 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IVR 
_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        9HKS 
_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 
A1IVR C2   C1  C  0 1 N N N N N N 48.171 2.674 -2.760 2.915  1.096  0.210  C2   A1IVR 1  
A1IVR C4   C2  C  0 1 N N N N N N 48.109 4.181 -2.592 2.395  0.356  -0.995 C4   A1IVR 2  
A1IVR C5   C3  C  0 1 Y N N N N N 46.781 4.872 -2.733 1.423  -0.707 -0.552 C5   A1IVR 3  
A1IVR C6   C4  C  0 1 Y N N N N N 46.005 5.374 -1.726 1.704  -2.000 -0.323 C6   A1IVR 4  
A1IVR O1   O1  O  0 1 N N N N N N 49.199 2.139 -3.193 2.537  0.786  1.321  O1   A1IVR 5  
A1IVR C8   C5  C  0 1 Y N N N N N 44.955 5.938 -3.616 -0.493 -1.788 0.100  C8   A1IVR 6  
A1IVR C9   C6  C  0 1 Y N N N N N 46.118 5.225 -3.964 -0.005 -0.525 -0.283 C9   A1IVR 7  
A1IVR C10  C7  C  0 1 Y N N N N N 46.387 4.998 -5.314 -0.871 0.569  -0.340 C10  A1IVR 8  
A1IVR C11  C8  C  0 1 Y N N N N N 45.503 5.482 -6.264 -2.200 0.403  -0.019 C11  A1IVR 9  
A1IVR C13  C9  C  0 1 Y N N N N N 44.358 6.185 -5.918 -2.680 -0.844 0.360  C13  A1IVR 10 
A1IVR C14  C10 C  0 1 Y N N N N N 44.077 6.418 -4.581 -1.838 -1.933 0.421  C14  A1IVR 11 
A1IVR N3   N1  N  0 1 N N N N N N 47.099 1.980 -2.401 3.803  2.098  0.055  N3   A1IVR 12 
A1IVR N7   N2  N  0 1 Y N N N N N 44.910 6.015 -2.246 0.572  -2.662 0.066  N7   A1IVR 13 
A1IVR CL12 CL1 CL 0 0 N N N N N N 45.833 5.181 -7.950 -3.280 1.760  -0.088 CL12 A1IVR 14 
A1IVR H1   H1  H  0 1 N N N N N N 48.487 4.410 -1.585 1.889  1.056  -1.661 H1   A1IVR 15 
A1IVR H2   H2  H  0 1 N N N N N N 48.782 4.618 -3.344 3.227  -0.110 -1.523 H2   A1IVR 16 
A1IVR H3   H3  H  0 1 N N N N N N 46.223 5.279 -0.672 2.680  -2.451 -0.430 H3   A1IVR 17 
A1IVR H4   H4  H  0 1 N N N N N N 47.270 4.454 -5.613 -0.500 1.540  -0.633 H4   A1IVR 18 
A1IVR H5   H5  H  0 1 N N N N N N 43.690 6.548 -6.685 -3.725 -0.961 0.610  H5   A1IVR 19 
A1IVR H6   H6  H  0 1 N N N N N N 43.190 6.964 -4.294 -2.223 -2.897 0.717  H6   A1IVR 20 
A1IVR H7   H7  H  0 1 N N N N N N 47.101 0.983 -2.475 4.107  2.342  -0.833 H7   A1IVR 21 
A1IVR H8   H8  H  0 1 N N N N N N 46.289 2.454 -2.056 4.137  2.574  0.831  H8   A1IVR 22 
A1IVR H9   H9  H  0 1 N N N N N N 44.194 6.466 -1.713 0.525  -3.606 0.284  H9   A1IVR 23 
# 
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 
A1IVR CL12 C11 SING N N 1  
A1IVR C11  C13 DOUB Y N 2  
A1IVR C11  C10 SING Y N 3  
A1IVR C13  C14 SING Y N 4  
A1IVR C10  C9  DOUB Y N 5  
A1IVR C14  C8  DOUB Y N 6  
A1IVR C9   C8  SING Y N 7  
A1IVR C9   C5  SING Y N 8  
A1IVR C8   N7  SING Y N 9  
A1IVR O1   C2  DOUB N N 10 
A1IVR C2   C4  SING N N 11 
A1IVR C2   N3  SING N N 12 
A1IVR C5   C4  SING N N 13 
A1IVR C5   C6  DOUB Y N 14 
A1IVR N7   C6  SING Y N 15 
A1IVR C4   H1  SING N N 16 
A1IVR C4   H2  SING N N 17 
A1IVR C6   H3  SING N N 18 
A1IVR C10  H4  SING N N 19 
A1IVR C13  H5  SING N N 20 
A1IVR C14  H6  SING N N 21 
A1IVR N3   H7  SING N N 22 
A1IVR N3   H8  SING N N 23 
A1IVR N7   H9  SING N N 24 
# 
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 
A1IVR InChI            InChI                1.06  "InChI=1S/C10H9ClN2O/c11-7-1-2-9-8(4-7)6(5-13-9)3-10(12)14/h1-2,4-5,13H,3H2,(H2,12,14)" 
A1IVR InChIKey         InChI                1.06  AEASRZZLNXUGPD-UHFFFAOYSA-N                                                             
A1IVR SMILES_CANONICAL CACTVS               3.385 "NC(=O)Cc1c[nH]c2ccc(Cl)cc12"                                                           
A1IVR SMILES           CACTVS               3.385 "NC(=O)Cc1c[nH]c2ccc(Cl)cc12"                                                           
A1IVR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)c(c[nH]2)CC(=O)N"                                                         
A1IVR SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2c(cc1Cl)c(c[nH]2)CC(=O)N"                                                         
# 
_pdbx_chem_comp_identifier.comp_id           A1IVR 
_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-(5-chloranyl-1~{H}-indol-3-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IVR "Create component" 2024-12-04 PDBE 
A1IVR "Initial release"  2025-07-30 RCSB 
# 
