data_A1BDL
# 
_chem_comp.id                                    A1BDL 
_chem_comp.name                                  "3-[(1H-pyrrol-1-yl)methyl]pyridine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H10 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-15 
_chem_comp.pdbx_modified_date                    2024-10-25 
_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                        158.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BDL 
_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        7HKF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BDL N1 N1  N 0 1 Y N N N N N -16.143 -42.079 -25.322 1.516  -0.006 -0.512 N1 A1BDL 1  
A1BDL C4 C1  C 0 1 Y N N N N N -19.109 -38.022 -25.360 -3.231 0.053  0.774  C4 A1BDL 2  
A1BDL C5 C2  C 0 1 Y N N N N N -18.191 -39.674 -26.644 -1.510 1.169  -0.275 C5 A1BDL 3  
A1BDL C6 C3  C 0 1 Y N N N N N -17.031 -43.095 -25.584 2.142  -1.108 -0.009 C6 A1BDL 4  
A1BDL C7 C4  C 0 1 Y N N N N N -16.906 -44.036 -24.610 3.138  -0.694 0.800  C7 A1BDL 5  
A1BDL C8 C5  C 0 1 Y N N N N N -15.908 -43.598 -23.722 3.127  0.715  0.796  C8 A1BDL 6  
A1BDL N  N2  N 0 1 Y N N N N N -19.175 -38.784 -26.456 -2.637 1.173  0.409  N  A1BDL 7  
A1BDL C  C6  C 0 1 N N N N N N -16.014 -40.826 -26.075 0.375  -0.017 -1.430 C  A1BDL 8  
A1BDL C1 C7  C 0 1 Y N N N N N -17.128 -39.852 -25.776 -0.907 -0.021 -0.637 C1 A1BDL 9  
A1BDL C2 C8  C 0 1 Y N N N N N -17.108 -39.066 -24.638 -1.497 -1.219 -0.262 C2 A1BDL 10 
A1BDL C3 C9  C 0 1 Y N N N N N -18.103 -38.129 -24.427 -2.684 -1.174 0.452  C3 A1BDL 11 
A1BDL C9 C10 C 0 1 Y N N N N N -15.452 -42.400 -24.178 2.125  1.108  -0.015 C9 A1BDL 12 
A1BDL H4 H1  H 0 1 N N N N N N -19.883 -37.286 -25.199 -4.154 0.097  1.334  H4 A1BDL 13 
A1BDL H5 H2  H 0 1 N N N N N N -18.230 -40.292 -27.529 -1.057 2.106  -0.564 H5 A1BDL 14 
A1BDL H6 H3  H 0 1 N N N N N N -17.712 -43.139 -26.421 1.884  -2.135 -0.221 H6 A1BDL 15 
A1BDL H7 H4  H 0 1 N N N N N N -17.471 -44.953 -24.533 3.820  -1.327 1.350  H7 A1BDL 16 
A1BDL H8 H5  H 0 1 N N N N N N -15.566 -44.118 -22.839 3.799  1.361  1.343  H8 A1BDL 17 
A1BDL H  H6  H 0 1 N N N N N N -16.028 -41.058 -27.150 0.408  0.870  -2.062 H  A1BDL 18 
A1BDL H1 H7  H 0 1 N N N N N N -15.055 -40.355 -25.814 0.419  -0.910 -2.054 H1 A1BDL 19 
A1BDL H2 H8  H 0 1 N N N N N N -16.315 -39.184 -23.914 -1.049 -2.164 -0.532 H2 A1BDL 20 
A1BDL H3 H9  H 0 1 N N N N N N -18.091 -37.497 -23.552 -3.176 -2.088 0.754  H3 A1BDL 21 
A1BDL H9 H10 H 0 1 N N N N N N -14.678 -41.803 -23.719 1.851  2.130  -0.233 H9 A1BDL 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 
A1BDL C1 C  SING N N 1  
A1BDL C1 C2 DOUB Y N 2  
A1BDL C2 C3 SING Y N 3  
A1BDL C3 C4 DOUB Y N 4  
A1BDL C4 N  SING Y N 5  
A1BDL N  C5 DOUB Y N 6  
A1BDL C5 C1 SING Y N 7  
A1BDL C  N1 SING N N 8  
A1BDL N1 C6 SING Y N 9  
A1BDL C6 C7 DOUB Y N 10 
A1BDL C7 C8 SING Y N 11 
A1BDL C8 C9 DOUB Y N 12 
A1BDL N1 C9 SING Y N 13 
A1BDL C4 H4 SING N N 14 
A1BDL C5 H5 SING N N 15 
A1BDL C6 H6 SING N N 16 
A1BDL C7 H7 SING N N 17 
A1BDL C8 H8 SING N N 18 
A1BDL C  H  SING N N 19 
A1BDL C  H1 SING N N 20 
A1BDL C2 H2 SING N N 21 
A1BDL C3 H3 SING N N 22 
A1BDL C9 H9 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 
A1BDL SMILES           ACDLabs              14.52   "n1cc(Cn2cccc2)ccc1"                                           
A1BDL InChI            InChI                1.06    "InChI=1S/C10H10N2/c1-2-7-12(6-1)9-10-4-3-5-11-8-10/h1-8H,9H2" 
A1BDL InChIKey         InChI                1.06    PJVWPGGKILHMKW-UHFFFAOYSA-N                                    
A1BDL SMILES_CANONICAL CACTVS               3.385   "C(n1cccc1)c2cccnc2"                                           
A1BDL SMILES           CACTVS               3.385   "C(n1cccc1)c2cccnc2"                                           
A1BDL SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccn(c1)Cc2cccnc2"                                           
A1BDL SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccn(c1)Cc2cccnc2"                                           
# 
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 
A1BDL "SYSTEMATIC NAME" ACDLabs              14.52   "3-[(1H-pyrrol-1-yl)methyl]pyridine" 
A1BDL "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "3-(pyrrol-1-ylmethyl)pyridine"      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BDL "Create component" 2024-10-15 RCSB 
A1BDL "Initial release"  2024-10-30 RCSB 
# 
