data_AN4 # _chem_comp.id AN4 _chem_comp.name "3,4,5,6-tetrahydro-2,3'-bipyridine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms anabaseine _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-07-09 _chem_comp.pdbx_modified_date 2020-06-17 _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 160.216 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AN4 _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 2WNL _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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.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 AN4 N1 N1 N 0 1 N N N 56.139 13.026 24.709 1.278 1.138 -0.048 N1 AN4 1 AN4 C5 C5 C 0 1 N N N 54.723 13.022 25.052 2.724 1.310 -0.072 C5 AN4 2 AN4 C4 C4 C 0 1 N N N 54.065 13.075 23.691 3.424 0.034 0.399 C4 AN4 3 AN4 C3 C3 C 0 1 N N N 54.379 11.751 23.023 2.834 -1.155 -0.371 C3 AN4 4 AN4 C2 C2 C 0 1 N N N 55.846 11.324 23.115 1.369 -1.316 0.046 C2 AN4 5 AN4 C1 C1 C 0 1 N N N 56.724 12.227 23.929 0.675 0.015 -0.002 C1 AN4 6 AN4 N2 N2 N 0 1 Y N N 60.329 13.247 23.835 -2.834 -1.166 0.055 N2 AN4 7 AN4 C7 C7 C 0 1 Y N N 58.844 10.983 23.437 -1.506 1.233 -0.041 C7 AN4 8 AN4 C8 C8 C 0 1 Y N N 60.225 10.952 23.297 -2.889 1.186 -0.034 C8 AN4 9 AN4 C9 C9 C 0 1 Y N N 60.962 12.110 23.506 -3.524 -0.042 0.015 C9 AN4 10 AN4 C10 C10 C 0 1 Y N N 58.996 13.297 23.971 -1.517 -1.173 0.051 C10 AN4 11 AN4 C70 C70 C 0 1 Y N N 58.218 12.165 23.782 -0.801 0.023 0.003 C70 AN4 12 AN4 H51C H51C H 0 0 N N N 54.438 12.120 25.612 3.042 1.540 -1.089 H51C AN4 13 AN4 H52C H52C H 0 0 N N N 54.429 13.850 25.714 3.000 2.134 0.586 H52C AN4 14 AN4 H21C H21C H 0 0 N N N 56.250 11.300 22.092 0.873 -2.008 -0.634 H21C AN4 15 AN4 H22C H22C H 0 0 N N N 55.852 10.348 23.623 1.323 -1.710 1.061 H22C AN4 16 AN4 H31C H31C H 0 0 N N N 54.121 11.842 21.957 2.892 -0.965 -1.443 H31C AN4 17 AN4 H32C H32C H 0 0 N N N 53.794 10.984 23.552 3.388 -2.062 -0.128 H32C AN4 18 AN4 H41C H41C H 0 0 N N N 54.464 13.912 23.100 4.493 0.106 0.200 H41C AN4 19 AN4 H42C H42C H 0 0 N N N 52.980 13.234 23.776 3.258 -0.102 1.468 H42C AN4 20 AN4 H9 H9 H 0 1 N N N 62.037 12.096 23.405 -4.604 -0.081 0.020 H9 AN4 21 AN4 H10 H10 H 0 1 N N N 58.522 14.232 24.231 -0.987 -2.114 0.085 H10 AN4 22 AN4 H7 H7 H 0 1 N N N 58.262 10.087 23.277 -0.984 2.178 -0.079 H7 AN4 23 AN4 H8 H8 H 0 1 N N N 60.723 10.032 23.027 -3.466 2.098 -0.067 H8 AN4 24 # # 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 AN4 N1 C1 DOUB N N 1 AN4 N1 C5 SING N N 2 AN4 C1 C2 SING N N 3 AN4 C1 C70 SING N N 4 AN4 C2 C3 SING N N 5 AN4 C3 C4 SING N N 6 AN4 C4 C5 SING N N 7 AN4 N2 C9 DOUB Y N 8 AN4 N2 C10 SING Y N 9 AN4 C7 C8 DOUB Y N 10 AN4 C7 C70 SING Y N 11 AN4 C8 C9 SING Y N 12 AN4 C10 C70 DOUB Y N 13 AN4 C5 H51C SING N N 14 AN4 C5 H52C SING N N 15 AN4 C2 H21C SING N N 16 AN4 C2 H22C SING N N 17 AN4 C3 H31C SING N N 18 AN4 C3 H32C SING N N 19 AN4 C4 H41C SING N N 20 AN4 C4 H42C SING N N 21 AN4 C9 H9 SING N N 22 AN4 C10 H10 SING N N 23 AN4 C7 H7 SING N N 24 AN4 C8 H8 SING N N 25 # # 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 AN4 SMILES ACDLabs 10.04 "n2cc(C1=NCCCC1)ccc2" AN4 SMILES_CANONICAL CACTVS 3.352 "C1CCC(=NC1)c2cccnc2" AN4 SMILES CACTVS 3.352 "C1CCC(=NC1)c2cccnc2" AN4 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(cnc1)C2=NCCCC2" AN4 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(cnc1)C2=NCCCC2" AN4 InChI InChI 1.03 "InChI=1S/C10H12N2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9/h3-4,6,8H,1-2,5,7H2" AN4 InChIKey InChI 1.03 AUBPMADJYNSPOA-UHFFFAOYSA-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 AN4 "SYSTEMATIC NAME" ACDLabs 10.04 "3,4,5,6-tetrahydro-2,3'-bipyridine" AN4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "3-(3,4,5,6-tetrahydropyridin-2-yl)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 AN4 "Create component" 2009-07-09 EBI AN4 "Modify aromatic_flag" 2011-06-04 RCSB AN4 "Modify descriptor" 2011-06-04 RCSB AN4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AN4 _pdbx_chem_comp_synonyms.name anabaseine _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##