data_P2Y # _chem_comp.id P2Y _chem_comp.name "(2S)-PYRROLIDIN-2-YLMETHYLAMINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C5 H12 N2" _chem_comp.mon_nstd_parent_comp_id PRO _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2003-03-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 100.162 _chem_comp.one_letter_code P _chem_comp.three_letter_code P2Y _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 ? _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 P2Y NA NA N 0 1 N N N 8.948 -34.286 70.832 -0.380 -0.083 2.622 NA P2Y 1 P2Y C C C 0 1 N N N 8.797 -32.971 70.489 0.637 0.222 1.608 C P2Y 2 P2Y CA CA C 0 1 N N S 7.992 -32.521 69.307 0.230 -0.402 0.272 CA P2Y 3 P2Y N N N 0 1 N N N 7.817 -33.486 68.242 -1.041 0.194 -0.212 N P2Y 4 P2Y CD CD C 0 1 N N N 6.396 -33.745 68.050 -1.029 -0.065 -1.676 CD P2Y 5 P2Y CG CG C 0 1 N N N 5.825 -33.351 69.378 0.437 0.162 -2.101 CG P2Y 6 P2Y CB CB C 0 1 N N N 6.610 -32.148 69.711 1.265 -0.059 -0.819 CB P2Y 7 P2Y HNA1 1HNA H 0 0 N N N 9.495 -34.592 71.636 -0.072 0.346 3.481 HNA1 P2Y 8 P2Y HNA2 2HNA H 0 0 N N N 9.309 -34.774 70.013 -1.222 0.398 2.343 HNA2 P2Y 9 P2Y H1 1H H 0 1 N N N 8.401 -32.436 71.384 1.597 -0.186 1.923 H1 P2Y 10 P2Y H2 2H H 0 1 N Y N 9.817 -32.535 70.382 0.722 1.303 1.493 H2 P2Y 11 P2Y HA HA H 0 1 N N N 8.601 -31.670 68.921 0.128 -1.482 0.374 HA P2Y 12 P2Y H HN H 0 1 N N N 8.346 -34.342 68.406 -1.790 -0.360 0.174 H P2Y 13 P2Y HD3 1HD H 0 1 N N N 5.938 -33.236 67.169 -1.687 0.634 -2.191 HD3 P2Y 14 P2Y HD2 2HD H 0 1 N N N 6.145 -34.779 67.716 -1.329 -1.092 -1.880 HD2 P2Y 15 P2Y HG3 1HG H 0 1 N N N 4.719 -33.210 69.391 0.571 1.180 -2.468 HG3 P2Y 16 P2Y HG2 2HG H 0 1 N N N 5.840 -34.152 70.153 0.724 -0.557 -2.868 HG2 P2Y 17 P2Y HB2 1HB H 0 1 N N N 6.511 -31.808 70.768 1.806 0.849 -0.556 HB2 P2Y 18 P2Y HB3 2HB H 0 1 N N N 6.231 -31.205 69.251 1.960 -0.888 -0.956 HB3 P2Y 19 # 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 P2Y NA C SING N N 1 P2Y NA HNA1 SING N N 2 P2Y NA HNA2 SING N N 3 P2Y C CA SING N N 4 P2Y C H1 SING N N 5 P2Y C H2 SING N N 6 P2Y CA N SING N N 7 P2Y CA CB SING N N 8 P2Y CA HA SING N N 9 P2Y N CD SING N N 10 P2Y N H SING N N 11 P2Y CD CG SING N N 12 P2Y CD HD3 SING N N 13 P2Y CD HD2 SING N N 14 P2Y CG CB SING N N 15 P2Y CG HG3 SING N N 16 P2Y CG HG2 SING N N 17 P2Y CB HB2 SING N N 18 P2Y CB HB3 SING N N 19 # 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 P2Y SMILES ACDLabs 10.04 NCC1NCCC1 P2Y SMILES_CANONICAL CACTVS 3.341 "NC[C@@H]1CCCN1" P2Y SMILES CACTVS 3.341 "NC[CH]1CCCN1" P2Y SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@H](NC1)CN" P2Y SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(NC1)CN" P2Y InChI InChI 1.03 InChI=1S/C5H12N2/c6-4-5-2-1-3-7-5/h5,7H,1-4,6H2/t5-/m0/s1 P2Y InChIKey InChI 1.03 AUKXFNABVHIUAC-YFKPBYRVSA-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 P2Y "SYSTEMATIC NAME" ACDLabs 10.04 "1-[(2S)-pyrrolidin-2-yl]methanamine" P2Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-pyrrolidin-2-yl]methanamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P2Y "Create component" 2003-03-20 RCSB P2Y "Modify descriptor" 2011-06-04 RCSB #