data_AIA # _chem_comp.id AIA _chem_comp.name "(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H23 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-03-28 _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 249.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AIA _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 2GBF _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 AIA C2 C2 C 0 1 N N R 14.277 39.318 -83.274 1.151 -1.351 0.855 C2 AIA 1 AIA C3 C3 C 0 1 N N S 16.303 38.039 -83.799 2.508 0.525 0.251 C3 AIA 2 AIA C4 C4 C 0 1 N N N 14.808 37.193 -81.951 0.067 0.911 0.688 C4 AIA 3 AIA C5 C5 C 0 1 N N N 14.705 39.653 -84.705 2.613 -1.680 1.245 C5 AIA 4 AIA C6 C6 C 0 1 N N N 14.643 40.417 -82.337 0.768 -2.085 -0.363 C6 AIA 5 AIA C7 C7 C 0 1 N N N 16.170 39.240 -84.762 3.406 -0.728 0.311 C7 AIA 6 AIA C8 C8 C 0 1 N N N 17.642 38.286 -83.087 2.521 1.107 -1.164 C8 AIA 7 AIA C9 C9 C 0 1 N N S 13.514 37.361 -81.106 -1.250 0.362 1.174 C9 AIA 8 AIA N1 N1 N 0 1 N N N 15.097 38.124 -82.937 1.144 0.105 0.605 N1 AIA 9 AIA O10 O10 O 0 1 N N N 15.513 36.221 -81.698 0.158 2.078 0.371 O10 AIA 10 AIA C11 C11 C 0 1 N N N 14.962 41.257 -81.554 0.463 -2.670 -1.334 C11 AIA 11 AIA N12 N12 N 0 1 N N N 17.688 38.586 -81.772 3.869 1.602 -1.477 N12 AIA 12 AIA C13 C13 C 0 1 N N N 13.663 38.085 -79.754 -1.943 -0.384 0.032 C13 AIA 13 AIA N14 N14 N 0 1 N N N 12.976 36.028 -80.930 -2.104 1.468 1.627 N14 AIA 14 AIA C16 C16 C 0 1 N N N 12.342 38.540 -79.132 -3.319 -0.895 0.496 C16 AIA 15 AIA C17 C17 C 0 1 N N N 14.301 37.300 -78.614 -2.204 0.577 -1.146 C17 AIA 16 AIA C18 C18 C 0 1 N N N 12.730 38.959 -77.714 -4.368 -0.226 -0.417 C18 AIA 17 AIA C19 C19 C 0 1 N N N 13.997 38.156 -77.379 -3.580 0.132 -1.701 C19 AIA 18 AIA H2 H2 H 0 1 N N N 13.191 39.163 -83.194 0.475 -1.598 1.673 H2 AIA 19 AIA H3 H3 H 0 1 N N N 16.330 37.026 -84.227 2.863 1.271 0.962 H3 AIA 20 AIA H51 1H5 H 0 1 N N N 14.584 40.726 -84.917 2.849 -2.723 1.032 H51 AIA 21 AIA H52 2H5 H 0 1 N N N 14.093 39.135 -85.458 2.800 -1.445 2.293 H52 AIA 22 AIA H71 1H7 H 0 1 N N N 16.455 38.953 -85.785 3.523 -1.168 -0.679 H71 AIA 23 AIA H72 2H7 H 0 1 N N N 16.835 40.067 -84.472 4.378 -0.486 0.743 H72 AIA 24 AIA H81 1H8 H 0 1 N N N 18.217 37.355 -83.201 1.809 1.929 -1.226 H81 AIA 25 AIA H82 2H8 H 0 1 N N N 18.011 39.206 -83.564 2.244 0.332 -1.879 H82 AIA 26 AIA H9 H9 H 0 1 N N N 12.841 38.035 -81.656 -1.074 -0.324 2.002 H9 AIA 27 AIA H11 H11 H 0 1 N N N 15.230 41.962 -80.897 0.190 -3.194 -2.202 H11 AIA 28 AIA H121 1H12 H 0 0 N N N 17.699 37.741 -81.237 3.853 1.894 -2.443 H121 AIA 29 AIA H122 2H12 H 0 0 N N N 18.515 39.113 -81.579 4.007 2.435 -0.924 H122 AIA 30 AIA H13 H13 H 0 1 N N N 14.312 38.909 -80.086 -1.326 -1.220 -0.296 H13 AIA 31 AIA H141 1H14 H 0 0 N N N 12.852 35.597 -81.824 -1.626 1.906 2.400 H141 AIA 32 AIA H142 2H14 H 0 0 N N N 13.610 35.482 -80.382 -2.125 2.144 0.878 H142 AIA 33 AIA H161 1H16 H 0 0 N N N 11.903 39.379 -79.692 -3.369 -1.979 0.391 H161 AIA 34 AIA H162 2H16 H 0 0 N N N 11.575 37.751 -79.145 -3.492 -0.611 1.534 H162 AIA 35 AIA H171 1H17 H 0 0 N N N 13.867 36.293 -78.524 -2.250 1.608 -0.794 H171 AIA 36 AIA H172 2H17 H 0 0 N N N 15.378 37.132 -78.762 -1.432 0.467 -1.907 H172 AIA 37 AIA H181 1H18 H 0 0 N N N 12.929 40.040 -77.667 -5.174 -0.923 -0.646 H181 AIA 38 AIA H182 2H18 H 0 0 N N N 11.921 38.759 -76.996 -4.763 0.675 0.053 H182 AIA 39 AIA H191 1H19 H 0 0 N N N 13.829 37.518 -76.499 -3.473 -0.741 -2.345 H191 AIA 40 AIA H192 2H19 H 0 0 N N N 14.839 38.821 -77.138 -4.064 0.950 -2.235 H192 AIA 41 # 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 AIA C2 C5 SING N N 1 AIA C2 C6 SING N N 2 AIA C2 N1 SING N N 3 AIA C2 H2 SING N N 4 AIA C3 C7 SING N N 5 AIA C3 C8 SING N N 6 AIA C3 N1 SING N N 7 AIA C3 H3 SING N N 8 AIA C4 C9 SING N N 9 AIA C4 N1 SING N N 10 AIA C4 O10 DOUB N N 11 AIA C5 C7 SING N N 12 AIA C5 H51 SING N N 13 AIA C5 H52 SING N N 14 AIA C6 C11 TRIP N N 15 AIA C7 H71 SING N N 16 AIA C7 H72 SING N N 17 AIA C8 N12 SING N N 18 AIA C8 H81 SING N N 19 AIA C8 H82 SING N N 20 AIA C9 C13 SING N N 21 AIA C9 N14 SING N N 22 AIA C9 H9 SING N N 23 AIA C11 H11 SING N N 24 AIA N12 H121 SING N N 25 AIA N12 H122 SING N N 26 AIA C13 C16 SING N N 27 AIA C13 C17 SING N N 28 AIA C13 H13 SING N N 29 AIA N14 H141 SING N N 30 AIA N14 H142 SING N N 31 AIA C16 C18 SING N N 32 AIA C16 H161 SING N N 33 AIA C16 H162 SING N N 34 AIA C17 C19 SING N N 35 AIA C17 H171 SING N N 36 AIA C17 H172 SING N N 37 AIA C18 C19 SING N N 38 AIA C18 H181 SING N N 39 AIA C18 H182 SING N N 40 AIA C19 H191 SING N N 41 AIA C19 H192 SING N N 42 # 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 AIA SMILES ACDLabs 10.04 "O=C(N1C(C#C)CCC1CN)C(N)C2CCCC2" AIA SMILES_CANONICAL CACTVS 3.341 "NC[C@@H]1CC[C@H](C#C)N1C(=O)[C@@H](N)C2CCCC2" AIA SMILES CACTVS 3.341 "NC[CH]1CC[CH](C#C)N1C(=O)[CH](N)C2CCCC2" AIA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C#C[C@H]1CC[C@H](N1C(=O)[C@H](C2CCCC2)N)CN" AIA SMILES "OpenEye OEToolkits" 1.5.0 "C#CC1CCC(N1C(=O)C(C2CCCC2)N)CN" AIA InChI InChI 1.03 "InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1" AIA InChIKey InChI 1.03 XYVMJMYCUZCIPB-AVGNSLFASA-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 AIA "SYSTEMATIC NAME" ACDLabs 10.04 "(1S)-2-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-1-cyclopentyl-2-oxoethanamine" AIA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynyl-pyrrolidin-1-yl]-2-cyclopentyl-ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AIA "Create component" 2006-03-28 RCSB AIA "Modify descriptor" 2011-06-04 RCSB #