data_NCT # _chem_comp.id NCT _chem_comp.name "(S)-3-(1-METHYLPYRROLIDIN-2-YL)PYRIDINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 N2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-(-)-NICOTINE; 3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-04-21 _chem_comp.pdbx_modified_date 2020-05-27 _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 162.232 _chem_comp.one_letter_code ? _chem_comp.three_letter_code NCT _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1P2Y _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 NCT N1 N1 N 0 1 Y N N 14.530 10.959 39.396 -0.673 1.148 -2.425 N1 NCT 1 NCT C1 C1 C 0 1 Y N N 14.848 11.534 40.556 -0.633 0.882 -1.134 C1 NCT 2 NCT C2 C2 C 0 1 Y N N 15.983 12.295 40.734 -0.018 -0.263 -0.667 C2 NCT 3 NCT C3 C3 C 0 1 Y N N 16.825 12.449 39.638 0.551 -1.142 -1.576 C3 NCT 4 NCT C4 C4 C 0 1 Y N N 16.523 11.839 38.434 0.484 -0.832 -2.925 C4 NCT 5 NCT C5 C5 C 0 1 Y N N 15.352 11.105 38.352 -0.142 0.335 -3.317 C5 NCT 6 NCT N2 N2 N 0 1 N N N 17.641 13.401 42.234 0.615 0.586 1.556 N2 NCT 7 NCT C6 C6 C 0 1 N N S 16.270 12.952 42.061 0.028 -0.556 0.810 C6 NCT 8 NCT C7 C7 C 0 1 N N N 15.467 14.258 42.221 -1.403 -0.662 1.392 C7 NCT 9 NCT C8 C8 C 0 1 N N N 16.281 15.092 43.220 -1.193 -0.336 2.888 C8 NCT 10 NCT C9 C9 C 0 1 N N N 17.637 14.351 43.335 0.128 0.451 2.946 C9 NCT 11 NCT C10 C10 C 0 1 N N N 18.632 12.352 42.357 2.066 0.365 1.594 C10 NCT 12 NCT HC1 HC1 H 0 1 N N N 14.149 11.375 41.395 -1.079 1.572 -0.433 HC1 NCT 13 NCT HC3 HC3 H 0 1 N N N 17.739 13.059 39.724 1.035 -2.047 -1.240 HC3 NCT 14 NCT HC4 HC4 H 0 1 N N N 17.195 11.935 37.565 0.917 -1.493 -3.661 HC4 NCT 15 NCT HC5 HC5 H 0 1 N N N 15.059 10.612 37.409 -0.198 0.585 -4.366 HC5 NCT 16 NCT HC6 HC6 H 0 1 N N N 16.011 12.150 42.791 0.590 -1.470 1.002 HC6 NCT 17 NCT HC71 1HC7 H 0 0 N N N 15.253 14.781 41.259 -1.795 -1.671 1.268 HC71 NCT 18 NCT HC72 2HC7 H 0 0 N N N 14.403 14.104 42.517 -2.063 0.068 0.926 HC72 NCT 19 NCT HC81 1HC8 H 0 0 N N N 16.373 16.168 42.943 -1.111 -1.255 3.468 HC81 NCT 20 NCT HC82 2HC8 H 0 0 N N N 15.769 15.257 44.196 -2.015 0.275 3.261 HC82 NCT 21 NCT HC91 1HC9 H 0 0 N N N 17.814 13.886 44.333 0.859 -0.092 3.544 HC91 NCT 22 NCT HC92 2HC9 H 0 0 N N N 18.522 15.028 43.350 -0.045 1.438 3.375 HC92 NCT 23 NCT H101 1H10 H 0 0 N N N 19.684 12.696 42.489 2.270 -0.660 1.902 H101 NCT 24 NCT H102 2H10 H 0 0 N N N 18.351 11.657 43.183 2.486 0.536 0.602 H102 NCT 25 NCT H103 3H10 H 0 0 N N N 18.564 11.660 41.485 2.521 1.055 2.305 H103 NCT 26 # 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 NCT N1 C1 DOUB Y N 1 NCT N1 C5 SING Y N 2 NCT C1 C2 SING Y N 3 NCT C1 HC1 SING N N 4 NCT C2 C3 DOUB Y N 5 NCT C2 C6 SING N N 6 NCT C3 C4 SING Y N 7 NCT C3 HC3 SING N N 8 NCT C4 C5 DOUB Y N 9 NCT C4 HC4 SING N N 10 NCT C5 HC5 SING N N 11 NCT N2 C6 SING N N 12 NCT N2 C9 SING N N 13 NCT N2 C10 SING N N 14 NCT C6 C7 SING N N 15 NCT C6 HC6 SING N N 16 NCT C7 C8 SING N N 17 NCT C7 HC71 SING N N 18 NCT C7 HC72 SING N N 19 NCT C8 C9 SING N N 20 NCT C8 HC81 SING N N 21 NCT C8 HC82 SING N N 22 NCT C9 HC91 SING N N 23 NCT C9 HC92 SING N N 24 NCT C10 H101 SING N N 25 NCT C10 H102 SING N N 26 NCT C10 H103 SING N N 27 # 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 NCT SMILES ACDLabs 10.04 "n1cc(ccc1)C2N(C)CCC2" NCT SMILES_CANONICAL CACTVS 3.341 "CN1CCC[C@H]1c2cccnc2" NCT SMILES CACTVS 3.341 "CN1CCC[CH]1c2cccnc2" NCT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[N@@]1CCC[C@H]1c2cccnc2" NCT SMILES "OpenEye OEToolkits" 1.5.0 CN1CCCC1c2cccnc2 NCT InChI InChI 1.03 "InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1" NCT InChIKey InChI 1.03 SNICXCGAKADSCV-JTQLQIEISA-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 NCT "SYSTEMATIC NAME" ACDLabs 10.04 "3-[(2S)-1-methylpyrrolidin-2-yl]pyridine" NCT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-[(1R,2S)-1-methylpyrrolidin-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 NCT "Create component" 2003-04-21 RCSB NCT "Modify descriptor" 2011-06-04 RCSB NCT "Modify synonyms" 2020-05-27 PDBE # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 NCT "(S)-(-)-NICOTINE" ? ? 2 NCT "3-[(2S)-1-METHYL-2-PYRROLIDINYL] PYRIDINE" ? ? #