data_4P7 # _chem_comp.id 4P7 _chem_comp.name "(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "3-pyrrolylmethylene anabaseine" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-04-30 _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 237.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4P7 _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 4ZK1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 4P7 C17 C1 C 0 1 Y N N 31.177 -53.002 11.674 -2.673 -2.335 -0.671 C17 4P7 1 4P7 C16 C2 C 0 1 Y N N 31.344 -53.670 10.483 -1.730 -1.323 -0.700 C16 4P7 2 4P7 C4 C3 C 0 1 Y N N 35.324 -56.018 7.516 3.280 -0.036 -0.523 C4 4P7 3 4P7 C18 C4 C 0 1 Y N N 31.048 -51.632 11.656 -3.883 -2.113 -0.038 C18 4P7 4 4P7 C14 C5 C 0 1 Y N N 31.225 -51.546 9.411 -3.279 0.033 0.544 C14 4P7 5 4P7 C3 C6 C 0 1 Y N N 36.383 -56.760 7.989 4.444 -0.695 -0.376 C3 4P7 6 4P7 C1 C7 C 0 1 Y N N 35.419 -55.785 9.748 2.913 -1.940 0.665 C1 4P7 7 4P7 C15 C8 C 0 1 Y N N 31.374 -52.914 9.337 -2.039 -0.109 -0.078 C15 4P7 8 4P7 C5 C9 C 0 1 Y N N 34.709 -55.401 8.632 2.257 -0.839 0.156 C5 4P7 9 4P7 C12 C10 C 0 1 N N N 31.518 -53.520 8.019 -1.062 1.006 -0.073 C12 4P7 10 4P7 C11 C11 C 0 1 N N N 32.562 -54.528 7.798 0.377 0.710 -0.004 C11 4P7 11 4P7 C6 C12 C 0 1 N N N 33.583 -54.531 8.664 0.825 -0.532 0.271 C6 4P7 12 4P7 C10 C13 C 0 1 N N N 32.301 -55.377 6.621 1.338 1.856 -0.254 C10 4P7 13 4P7 C9 C14 C 0 1 N N N 32.042 -54.439 5.489 0.752 3.092 0.446 C9 4P7 14 4P7 C8 C15 C 0 1 N N N 30.782 -53.670 5.763 -0.618 3.400 -0.156 C8 4P7 15 4P7 N13 N1 N 0 1 Y N N 31.067 -50.876 10.552 -4.147 -0.957 0.540 N13 4P7 16 4P7 N7 N2 N 0 1 N N N 30.704 -53.085 7.109 -1.488 2.233 -0.136 N7 4P7 17 4P7 N2 N3 N 0 1 Y N N 36.431 -56.614 9.347 4.224 -1.837 0.336 N2 4P7 18 4P7 H32 H1 H 0 1 N N N 31.148 -53.544 12.608 -2.469 -3.285 -1.141 H32 4P7 19 4P7 H31 H2 H 0 1 N N N 31.447 -54.745 10.451 -0.778 -1.467 -1.191 H31 4P7 20 4P7 H22 H3 H 0 1 N N N 35.019 -55.924 6.484 3.130 0.902 -1.036 H22 4P7 21 4P7 H33 H4 H 0 1 N N N 30.922 -51.129 12.604 -4.624 -2.899 -0.017 H33 4P7 22 4P7 H30 H5 H 0 1 N N N 31.237 -50.983 8.489 -3.531 0.964 1.028 H30 4P7 23 4P7 H21 H6 H 0 1 N N N 37.058 -57.354 7.391 5.399 -0.372 -0.762 H21 4P7 24 4P7 H19 H7 H 0 1 N N N 35.213 -55.484 10.764 2.461 -2.744 1.227 H19 4P7 25 4P7 H23 H8 H 0 1 N N N 33.549 -53.805 9.462 0.130 -1.301 0.576 H23 4P7 26 4P7 H28 H9 H 0 1 N N N 31.423 -56.016 6.797 2.316 1.620 0.165 H28 4P7 27 4P7 H29 H10 H 0 1 N N N 33.175 -56.008 6.403 1.427 2.040 -1.325 H29 4P7 28 4P7 H27 H11 H 0 1 N N N 31.928 -55.011 4.556 0.646 2.888 1.511 H27 4P7 29 4P7 H26 H12 H 0 1 N N N 32.885 -53.740 5.390 1.414 3.945 0.300 H26 4P7 30 4P7 H24 H13 H 0 1 N N N 30.712 -52.854 5.029 -1.084 4.203 0.414 H24 4P7 31 4P7 H25 H14 H 0 1 N N N 29.929 -54.352 5.635 -0.488 3.725 -1.188 H25 4P7 32 4P7 H20 H15 H 0 1 N N N 37.100 -57.045 9.952 4.908 -2.483 0.574 H20 4P7 33 # # 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 4P7 C9 C8 SING N N 1 4P7 C9 C10 SING N N 2 4P7 C8 N7 SING N N 3 4P7 C10 C11 SING N N 4 4P7 N7 C12 DOUB N N 5 4P7 C4 C3 DOUB Y N 6 4P7 C4 C5 SING Y N 7 4P7 C11 C12 SING N N 8 4P7 C11 C6 DOUB N E 9 4P7 C3 N2 SING Y N 10 4P7 C12 C15 SING N N 11 4P7 C5 C6 SING N N 12 4P7 C5 C1 DOUB Y N 13 4P7 C15 C14 DOUB Y N 14 4P7 C15 C16 SING Y N 15 4P7 N2 C1 SING Y N 16 4P7 C14 N13 SING Y N 17 4P7 C16 C17 DOUB Y N 18 4P7 N13 C18 DOUB Y N 19 4P7 C18 C17 SING Y N 20 4P7 C17 H32 SING N N 21 4P7 C16 H31 SING N N 22 4P7 C4 H22 SING N N 23 4P7 C18 H33 SING N N 24 4P7 C14 H30 SING N N 25 4P7 C3 H21 SING N N 26 4P7 C1 H19 SING N N 27 4P7 C6 H23 SING N N 28 4P7 C10 H28 SING N N 29 4P7 C10 H29 SING N N 30 4P7 C9 H27 SING N N 31 4P7 C9 H26 SING N N 32 4P7 C8 H24 SING N N 33 4P7 C8 H25 SING N N 34 4P7 N2 H20 SING N N 35 # # 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 4P7 SMILES ACDLabs 12.01 "c1cc(cnc1)C=3\C(=C\c2ccnc2)CCCN=3" 4P7 InChI InChI 1.03 "InChI=1S/C15H15N3/c1-4-14(11-16-6-1)15-13(3-2-7-18-15)9-12-5-8-17-10-12/h1,4-6,8-11,17H,2-3,7H2/b13-9+" 4P7 InChIKey InChI 1.03 LCDAAPCYCXHGRV-UKTHLTGXSA-N 4P7 SMILES_CANONICAL CACTVS 3.385 "C1CN=C(\C(C1)=C\c2c[nH]cc2)c3cccnc3" 4P7 SMILES CACTVS 3.385 "C1CN=C(C(C1)=Cc2c[nH]cc2)c3cccnc3" 4P7 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)C\2=NCCC/C2=C\c3cc[nH]c3" 4P7 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(cnc1)C2=NCCCC2=Cc3cc[nH]c3" # # 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 4P7 "SYSTEMATIC NAME" ACDLabs 12.01 "(3E)-3-(1H-pyrrol-3-ylmethylidene)-3,4,5,6-tetrahydro-2,3'-bipyridine" 4P7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3-[(5E)-5-(1H-pyrrol-3-ylmethylidene)-3,4-dihydro-2H-pyridin-6-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 4P7 "Create component" 2015-04-30 RCSB 4P7 "Initial release" 2015-05-13 RCSB 4P7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4P7 _pdbx_chem_comp_synonyms.name "3-pyrrolylmethylene anabaseine" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##